Crystallography Open Database

Information card for entry 4075204

Preview

Coordinates	4075204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H40 B9 Co2 N O5 P2
Calculated formula	C42 H40 B9 Co2 N O5 P2
SMILES	[CH]1234[Co]5678([Co]9%101([BH]1%112[BH]2%123[BH]345[BH]45%12[BH]%12%112[BH]2%101[BH]169[BH]734[BH]5%1221)(C8=O)(C#[O])C#[O])(C#[O])C#[O].P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Synthesis and Reactivity of 10- and 12-Vertex Cobalt−Monocarborane Anions Containing Multiple Metal Centers
Authors of publication	Lu, Xiu Lian; McGrath, Thomas D.; Stone, F. Gordon A.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	10
Pages of publication	2590
a	11.4458 ± 0.0003 Å
b	13.9304 ± 0.0005 Å
c	14.3501 ± 0.0005 Å
α	73.497 ± 0.002°
β	89.679 ± 0.002°
γ	79.609 ± 0.002°
Cell volume	2155.28 ± 0.12 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0421
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
178641 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/52.	4075204.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075204.cif
49118	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075203, 4075204, 4075205, 4075206, 4075207, 4075208 via cif-deposit CGI script.	4075204.cif