Crystallography Open Database

Information card for entry 4112497

Preview

Coordinates	4112497.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 Mn Mo O8 S2
Calculated formula	C20 H19 Mn Mo O8 S2
SMILES	[Mo]123456([Mn]7([S]1c1c([S]27)c(O)ccc1O)(C#[O])(C#[O])C#[O])([cH]1[cH]3[cH]4[cH]5[cH]61)(C#[O])C#[O].CCOCC
Title of publication	Metal Carbonyl Derivatives of 1,4-Quinone and 1,4-Hydroquinone
Authors of publication	Richard D. Adams; Shaobin Miao
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	5056 - 5057
a	8.7934 ± 0.0004 Å
b	21.9625 ± 0.0009 Å
c	12.7233 ± 0.0006 Å
α	90°
β	97.497 ± 0.001°
γ	90°
Cell volume	2436.18 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0314
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0637
Weighted residual factors for all reflections included in the refinement	0.0664
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
178895 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/24.	4112497.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112497.cif
64888	2012-08-30	cif/ Adding structures of 4112497 via cif-deposit CGI script.	4112497.cif