Crystallography Open Database

Information card for entry 1551591

Preview

Coordinates	1551591.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H22 Mo2 N4 O4 S2
Calculated formula	C8 H22 Mo2 N4 O4 S2
SMILES	C1C[NH]2CC[NH2][Mo]342(O[Mo]254([NH](CCS5)CC[NH2]2)(O3)=O)(=O)S1
Title of publication	Synthesis, Crystal Structure, and DFT Calculation of a Dioxido-bridged Dinuclear Oxidomolybdenum(V) Complex with 2-(2-Aminoethyl)aminoethanethiol
Authors of publication	MIKURIYA, Masahiro; KUSUNOKI, Koji; KOTERA, Takanori; YOSHIOKA, Daisuke; OGASAWARA, Kazuyoshi
Journal of publication	X-ray Structure Analysis Online
Year of publication	2017
Journal volume	33
Journal issue	0
Pages of publication	37
a	13.975 ± 0.003 Å
b	12.475 ± 0.003 Å
c	12.158 ± 0.003 Å
α	90°
β	100.091 ± 0.004°
γ	90°
Cell volume	2086.8 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0532
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.0975
Goodness-of-fit parameter for all reflections included in the refinement	0.921
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
216201 (current)	2019-06-20	cif/ Adding structures of 1551591 via cif-deposit CGI script.	1551591.cif