Crystallography Open Database

Information card for entry 4075864

Preview

Coordinates	4075864.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H44 B10 N O3 P2 Re
Calculated formula	C42 H44 B10 N O3 P2 Re
SMILES	[CH]123[BH]456[Re]7892([BH]2%101[BH]1%1134[BH]346[B]658(C)[BH]589[CH]972[BH]2%101[BH]1%113[BH]465[BH]8921)(C#[O])(C#[O])C#[O].P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Synthesis and Reactivity of the 13-Vertex Metallacarborane Anions [4,4,4-(CO)3-closo-4,1,6-MC2B10H12]-(M = Re, Mn)
Authors of publication	Hodson, Bruce E.; McGrath, Thomas D.; Stone, F. Gordon A.
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	14
Pages of publication	3386
a	13.9958 ± 0.001 Å
b	21.935 ± 0.0015 Å
c	14.3679 ± 0.001 Å
α	90°
β	103.707 ± 0.003°
γ	90°
Cell volume	4285.3 ± 0.5 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	0.0576
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0833
Weighted residual factors for all reflections included in the refinement	0.0901
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
178647 (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 4/07/58.	4075864.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075864.cif
50711	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075862, 4075863, 4075864, 4075865, 4075866, 4075867, 4075868 via cif-deposit CGI script.	4075864.cif