Crystallography Open Database

Information card for entry 4075114

Preview

Coordinates	4075114.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H42 B9 Mo N3 O
Calculated formula	C22 H42 B9 Mo N3 O
SMILES	[C]1234([Mo]567([BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[C]291([BH]168[BH]734[BH]5%1121)NC(C)(C)C)(=O)(C#[N]C(C)(C)C)C#[N]C(C)(C)C)c1ccccc1
Title of publication	Oxidation of the Bis-molybdenum(0) Trianion [1,3,6-{Mo(CO)3}-3,6-(μ-H)2-1,1,1-(CO)3-2-Ph-closo-1,2-MoCB9H7]3-: Metal and Boron Vertex Substitution and Cluster Expansion§
Authors of publication	Lei, Peng; McGrath, Thomas D.; Stone, F. Gordon A.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	8
Pages of publication	2011
a	12.1448 ± 0.0007 Å
b	16.2297 ± 0.0011 Å
c	29.596 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5833.6 ± 0.7 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0651
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0774
Weighted residual factors for all reflections included in the refinement	0.0863
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
178640 (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 4/07/51.	4075114.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075114.cif
49079	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075112, 4075113, 4075114, 4075115 via cif-deposit CGI script.	4075114.cif