The structure was solved by standard heavy-atom techniques. Least-squares refinement has led to a final value of the conventional R index of 0.105 based on 1766 reflections. The titanium atom is coordinated to the four nitrogen atoms and to the oxygen atom. The methoxo ligand is significantly...
(II)-2-amino-2-thioxoacetamide (HN-C(=S)-C(=O)-NH)-aminomethanamidine (HN-C(=NH)-NH)-methanal (formaldehyde, CHO) (M = Mn, Fe, Co, Ni, Cu, and Zn), as well as of the molecular structure of the template ligand per se, have been calculated by the OPBE/TZVP density ...
Crystal and molecular structure of 3-isopropoxycarbonyl-1-methyi-4-oxo-2-thio-1,3-diazaspiro[4,5]decane [Ru(TPP)(CS)(EtOH)] crystallizes in the triclinic system. Crystal data: C 4 7 H 3 4 N 4 O R u S , Mr = 803.91, a = 10.607(3), b = 11.308(5), c 17.699 (2) A.....
.beta. structure conversion Quantum chemical calculations of geometric structure and vibrational wavenumbers of 2-[4-(N-dodecanoylamino)phenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (AF51) were carried out by using density functional theory (DFT/B3LYP/6-311G(d,p) meth... H Okabayashi,K ...
The structure of the title compound C 13 H 9 Br 2 N has been determined with Mo K α 1 diffractometer data, and refined by full-matrix least squares to R = 0.061 for 888 observed reflections. The crystals are monoclinic: space group P 2 1 / a , a = 24.912(13), b = 5.877(1)...
Advances in cancer DNA methylation analysis with methPLIER: use of non-negative matrix factorization and knowledge-based constraints to enhance biological interpretability Ken Takasawa , Ken Asada & Ryuji Hamamoto Review Article 01 March 2024 | Open Access Hypoxia, oxidative stress, and the inte...
The structures of I and II are formed by discrete mononuclear molecules. Coordination cores MS 4 (M = Ni, Pd) approach planar square configurations. 展开 关键词: chelate diisobutyldithiophosphinate Ni Pd crystal and molecular structure DOI: 10.1007/s10947-006-0188-9 被引量: 1 ...
ChemInform Abstract: CRYSTAL AND MOLECULAR STRUCTURE OF 1‐ACETYL‐TRANS‐3‐TRANS‐4‐ISOPROPYLIDENEDIOXY‐CIS‐4‐ACETOXYMETHYL‐2‐ACETOXYPYRROLIDINEdoi:10.1002/chin.197417092structure (organic substances)carbohydratesYUAN‐YUAN H. CHIUWILLIAM N. LIPSCOMB...
Synthesis, X-ray structure, vibrational spectroscopy, DFT, biological evaluation and molecular docking studies of (E)-N’-(4-(dimethylamino)benzylidene)-5-methyl-1H-pyrazole-3-carbohydrazide Khalid Karrouchi, Silvia A. Brandán, Yusuf Sert, Hakima El-marzouqi, ... M’hammed Ansar Article 128541...
: Determination of Chemical Composition and Molecular Structure, 2nd Edition, Vol. III A, aus der Reihe: Physical Meth... : Part A. B.W. Rossiter and J.F. Hamilton (Editors). Wiley-Interscience, New York, 1987, ISBN 0-471-85041-1, xiii + 624 pp., US$100.90... A Weiss - 《Ber...