Crystallography Open Database

Information card for entry 4114318

Preview

Coordinates	4114318.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 N2
Calculated formula	C17 H20 N2
SMILES	[C]1N(C(C)C)c2cccc3c2c(ccc3)N1C(C)C
Title of publication	Constructing a Stable Carbene with a Novel Topology and Electronic Framework
Authors of publication	Patrick Bazinet; Glenn P. A. Yap; Darrin S. Richeson
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	13314 - 13315
a	9.223 ± 0.004 Å
b	8.553 ± 0.004 Å
c	10.143 ± 0.005 Å
α	90°
β	117.04 ± 0.04°
γ	90°
Cell volume	712.7 ± 0.6 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.088
Residual factor for significantly intense reflections	0.0759
Weighted residual factors for significantly intense reflections	0.2471
Weighted residual factors for all reflections included in the refinement	0.2596
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
178914 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/43.	4114318.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114318.cif
67615	2012-10-01	cif/ Adding structures of 4114318 via cif-deposit CGI script.	4114318.cif