Crystallography Open Database

Information card for entry 1558621

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Structure parameters

Chemical name	Tris[<i>N</i>,<i>N</i>-bis(3,5-di-<i>tert</i>-butylbenzyl)dithiocarbamato-κ^2^<i>S</i>,<i>S</i>']-μ~3~-sulfido-tris-μ~2~-disulfido-<i>triangulo</i>-trimolybdenum(IV) iodide
Formula	C93 H138 I Mo3 N3 S13
Calculated formula	C93 H138 I Mo3 N3 S13
Title of publication	Tris[<i>N</i>,<i>N</i>-bis(3,5-di-<i>tert</i>-butylbenzyl)dithiocarbamato-κ^2^<i>S</i>,<i>S</i>']-μ~3~-sulfido-tris-μ~2~-disulfido-<i>triangulo</i>-trimolybdenum(IV) iodide
Authors of publication	Chen, Yueli; Wang, Bo; Fontenot, Patricia; Donahue, James P.
Journal of publication	IUCrData
Year of publication	2020
Journal volume	5
Journal issue	7
Pages of publication	x200939
a	23.6627 ± 0.0012 Å
b	23.6627 ± 0.0012 Å
c	10.9815 ± 0.0006 Å
α	90°
β	90°
γ	120°
Cell volume	5325 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	159
Hermann-Mauguin space group symbol	P 3 1 c
Hall space group symbol	P 3 -2c
Residual factor for all reflections	0.0427
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1036
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
254399 (current)	2020-07-18	cif/ hkl/ Adding structures of 1558621 via cif-deposit CGI script.	1558621.cif 1558621.hkl