Crystallography Open Database

Information card for entry 4107631

Preview

Coordinates	4107631.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H32 B2 Cr N4
Calculated formula	C28 H32 B2 Cr N4
SMILES	[Cr]123456789%10%11[c]%12([cH]1[cH]2[cH]3[cH]4[cH]5%12)B(N(C)C)N(N(B([c]16[cH]7[cH]8[cH]9[cH]%10[cH]%111)N(C)C)c1ccccc1)c1ccccc1
Title of publication	Stoichiometric and Homogeneous-Catalytic Diboration of the NN Double Bond of Azobenzene
Authors of publication	Holger Braunschweig; Thomas Kupfer
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	4242 - 4243
a	8.2634 ± 0.0005 Å
b	19.8367 ± 0.0011 Å
c	15.4497 ± 0.0008 Å
α	90°
β	99.276 ± 0.003°
γ	90°
Cell volume	2499.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0572
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1287
Weighted residual factors for all reflections included in the refinement	0.1347
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4107631.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107631.cif
55333	2012-05-04	cif/ Adding structures of 4107631 via cif-deposit CGI script.	4107631.cif