Crystallography Open Database

Information card for entry 4109121

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Structure parameters

Formula	C21 H22 Br4 N2
Calculated formula	C21 H22 Br4 N2
SMILES	N(#N)=C(c1c(cc(cc1Br)C(C)(C)C)Br)c1c(cc(cc1Br)C(C)(C)C)Br
Title of publication	Structure Determination of Triplet Diphenylcarbenes by in Situ X-ray Crystallographic Analysis
Authors of publication	Masaki Kawano; Katsuyuki Hirai; Hideo Tomioka; Yuji Ohashi
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	2383 - 2391
a	13.9646 ± 0.0002 Å
b	10.1344 ± 0.0001 Å
c	17.5916 ± 0.0003 Å
α	90°
β	112.585 ± 0.001°
γ	90°
Cell volume	2298.69 ± 0.06 Å³
Cell temperature	80 ± 2 K
Ambient diffraction temperature	80 ± 2 K
Number of distinct elements	4
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	0.1078
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.073
Weighted residual factors for all reflections included in the refinement	0.0877
Goodness-of-fit parameter for all reflections included in the refinement	0.976
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4109121.cif
178837	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/91.	4109121.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109121.cif
57875	2012-05-23	cif/ Adding structures of 4109121 via cif-deposit CGI script.	4109121.cif