Crystallography Open Database

Information card for entry 2023090

2023089 << 2023090 >> 2023091

Preview

Coordinates	2023090.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis[tris(diisobutyldithiocarbamato)-μ~3~-sulfido-tri-μ~2~-disulfido-trimolybdenum(IV)] sulfide tetrahydrofuran monosolvate
Formula	C54 H108 Mo6 N6 S27
Calculated formula	C54 H108 Mo6 N6 S27
Title of publication	Bis[tris(diisobutyldithiocarbamato)-μ3-sulfido-tri-μ2-disulfido-trimolybdenum(IV)] sulfide tetrahydrofuran monosolvate
Authors of publication	Fraker, Addison; Donahue, James P.; McSkimming, Alex
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	5
a	16.1699 ± 0.0007 Å
b	21.1139 ± 0.001 Å
c	30.0046 ± 0.0014 Å
α	90°
β	91.576 ± 0.002°
γ	90°
Cell volume	10240 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0434
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	1.146
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
291292 (current)	2024-04-19	cif/ Adding structures of 2023090 via cif-deposit CGI script.	2023090.cif