Crystallography Open Database

Information card for entry 4109125

Preview

Coordinates	4109125.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H8 N2
Calculated formula	C13 H8 N2
SMILES	N(#N)=C1c2ccccc2c2ccccc12
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	10.9895 ± 0.0002 Å
b	5.4546 ± 0.0001 Å
c	16.1924 ± 0.0001 Å
α	90°
β	93.642 ± 0.001°
γ	90°
Cell volume	968.67 ± 0.03 Å³
Cell temperature	80 ± 2 K
Ambient diffraction temperature	80 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.079
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1447
Weighted residual factors for all reflections included in the refinement	0.1554
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
178837 (current)	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.	4109125.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109125.cif
57879	2012-05-23	cif/ Adding structures of 4109125 via cif-deposit CGI script.	4109125.cif