Crystallography Open Database

Information card for entry 4075112

Preview

Coordinates	4075112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H35 B9 I Mo N O4
Calculated formula	C19 H35 B9 I Mo N O4
SMILES	[Mo]1234(I)([C]567([BH]891[BH]1%106[BH]6%115[BH]527[BH]27%11[BH]%11%106[C]691([BH]138[BH]452[BH]7%1161)O)c1ccccc1)(C#[O])(C#[O])C#[O].C(C)[N+](CC)(CC)CC
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	17.4418 ± 0.0005 Å
b	17.9056 ± 0.0005 Å
c	17.6865 ± 0.0005 Å
α	90°
β	96.299 ± 0.001°
γ	90°
Cell volume	5490.3 ± 0.3 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0422
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.0633
Weighted residual factors for all reflections included in the refinement	0.0677
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	4075112.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075112.cif
49079	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075112, 4075113, 4075114, 4075115 via cif-deposit CGI script.	4075112.cif