Crystallography Open Database

Information card for entry 4083222

Preview

Coordinates	4083222.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H40 B10 Co N O5 S3
Calculated formula	C28 H40 B10 Co N O5 S3
SMILES	[Co]123456([S](C(=C1C(=O)OC)c1ccccc1)[C]1789[C]%10%11%12(SN2S(=O)(=O)c2ccc(cc2)C)[BH]2%137[BH]7%141[BH]1%15%16[BH]%1727[BH]2%12%13[BH]7%12%11[BH]%118%10[BH]9%141[BH]%16%12%11[BH]%15%1727)[cH]1[cH]3[cH]5[cH]6[cH]41.O(CC)CC
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	37.882 ± 0.019 Å
b	14.995 ± 0.008 Å
c	12.883 ± 0.006 Å
α	90°
β	97.078 ± 0.005°
γ	90°
Cell volume	7262 ± 6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1542
Residual factor for significantly intense reflections	0.0724
Weighted residual factors for significantly intense reflections	0.1762
Weighted residual factors for all reflections included in the refinement	0.2089
Goodness-of-fit parameter for all reflections included in the refinement	0.963
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.	4083222.cif
113651	2014-05-13	cif/ Adding structures of 4083222 via cif-deposit CGI script.	4083222.cif