Crystallography Open Database

Information card for entry 7218638

Preview

Coordinates	7218638.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H34 B9 Co N0 O4 S2
Calculated formula	C18 H34 B9 Co O4 S2
SMILES	[Co]123456([S]([C]789[C]%10%11([S]1C2C(=O)OC)[BH]12%12[BH]%13%14%11[BH]%117%10[BH]7%108[BH]8%15%16[BH]%13%117[BH]2%14%16[BH]18([BH]9%10%15)[H]%12)CC(=O)OC)[c]1([c]5([c]6([c]4([c]31C)C)C)C)C
Title of publication	Investigation into the reactivity of 16-electron complexes Cp#Co(S2C2B10H10) (Cp# = Cp, Cp*) towards methyl diazoacetate and toluenesulphonyl azide
Authors of publication	Zhong, Wei; Xie, Mingshi; Li, Yizhi; Yan, Hong
Journal of publication	RSC Adv.
Year of publication	2014
a	9.4239 ± 0.0011 Å
b	9.8236 ± 0.0011 Å
c	15.0407 ± 0.0017 Å
α	82.461 ± 0.002°
β	89.994 ± 0.002°
γ	73.199 ± 0.002°
Cell volume	1320.4 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0506
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1328
Weighted residual factors for all reflections included in the refinement	0.1385
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
180517 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/86.	7218638.cif
126138	2014-11-01	cif/ Adding structures of 7218636, 7218637, 7218638, 7218639, 7218640, 7218641, 7218642 via cif-deposit CGI script.	7218638.cif