Crystallography Open Database

Information card for entry 4083221

Preview

Coordinates	4083221.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 B10 Co N O2 S3
Calculated formula	C22 H28 B10 Co N O2 S3
SMILES	[BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%15%16[BH]%171([BH]125[BH]268[BH]9%11%14[BH]%15%1712)[C]14%13%16[C]37%10%12[S]2[Co]3456(C=C(c7ccccc7)N2S(=O)(=O)c2ccc(cc2)C)([cH]2[cH]6[cH]5[cH]4[cH]32)S1
Title of publication	Synthesis and Reactivity of the Imido-Bridged Metallothiocarboranes CpCo(S2C2B10H10)(NSO2R)
Authors of publication	Zhong, Wei; Yang, Qiwu; Shang, Yi; Liu, Guifeng; Zhao, Haitao; Li, Yizhi; Yan, Hong
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	18
Pages of publication	6658
a	18.303 ± 0.004 Å
b	15.749 ± 0.004 Å
c	19.462 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	5610 ± 2 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
178721 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/32.	4083221.cif
113650	2014-05-13	cif/ Adding structures of 4083221 via cif-deposit CGI script.	4083221.cif