Crystallography Open Database

Information card for entry 7035940

Preview

Coordinates	7035940.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H16 B9 Co
Calculated formula	C7 H16 B9 Co
SMILES	[CH]1234[CH]567[BH]891[Co]1%10%11%12%13%142([BH]2%153[BH]345[BH]45%15[BH]%15%102[BH]291[BH]168[BH]734[BH]5%1521)[cH]1[cH]%11[cH]%12[cH]%13[cH]%141
Title of publication	Reduction-induced facile isomerisation of metallacarboranes: synthesis and crystallographic characterisation of 4-Cp-4,1,2-closo-CoC2B9H11.
Authors of publication	Man, Wing Y.; Rosair, Georgina M.; Welch, Alan J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	35
Pages of publication	15417 - 15419
a	11.6409 ± 0.0012 Å
b	6.6488 ± 0.0006 Å
c	16.1299 ± 0.0015 Å
α	90°
β	93.823 ± 0.005°
γ	90°
Cell volume	1245.6 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.0488
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
161274 (current)	2015-10-09	cif/ Updating files of 7035940 Original log message: Adding full bibliography for 7035940.cif.	7035940.cif
152500	2015-07-24	cif/ Adding structures of 7035940 via cif-deposit CGI script.	7035940.cif