Crystallography Open Database

Information card for entry 1551566

Preview

Coordinates	1551566.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H34 Mo3 N4 O9 S2
Calculated formula	C12 H34 Mo3 N4 O9 S2
SMILES	[Mo]123(SCC[NH]3CCC[NH2]2)(=O)O[Mo]23(SCC[NH]3CCC[NH2]2)(=O)O[Mo](O1)(=O)=O.OC.OC
Title of publication	Synthesis, Crystal Structure, and Relativistic DV-Xα Calculation of a μ-Oxido-μ-molybdato(VI)-bridged Dinuclear Oxidomolybdenum(V) Complex with 2-(3-Aminopropyl)aminoethanethiol
Authors of publication	MIKURIYA, Masahiro; KUSUNOKI, Koji; KOTERA, Takanori; YOSHIOKA, Daisuke; TAKEMURA, Shota; OGASAWARA, Kazuyoshi
Journal of publication	X-ray Structure Analysis Online
Year of publication	2018
Journal volume	34
Journal issue	0
Pages of publication	19
a	16.558 ± 0.003 Å
b	8.9725 ± 0.0013 Å
c	17.193 ± 0.003 Å
α	90°
β	90.192 ± 0.002°
γ	90°
Cell volume	2554.3 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0727
Weighted residual factors for all reflections included in the refinement	0.0768
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
216176 (current)	2019-06-20	cif/ Adding structures of 1551566 via cif-deposit CGI script.	1551566.cif