Crystallography Open Database

Information card for entry 4075205

Preview

Coordinates	4075205.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H38 B8 Co3 N O8 P2
Calculated formula	C45 H38 B8 Co3 N O8 P2
SMILES	[CH]123[BH]456[BH]781[BH]192[BH]234[BH]349[B]9%10%1181[Co]1857([BH]623[B]24%101[Co]1%118([H]9)(C(=O)[Co]21(C#[O])(C#[O])C#[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	16.335 ± 0.008 Å
b	10.146 ± 0.004 Å
c	28.834 ± 0.013 Å
α	90°
β	105.856 ± 0.01°
γ	90°
Cell volume	4597 ± 4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0776
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.1044
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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.	4075205.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075205.cif
49118	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075203, 4075204, 4075205, 4075206, 4075207, 4075208 via cif-deposit CGI script.	4075205.cif