Crystallography Open Database

Information card for entry 7151647

Preview

Coordinates	7151647.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H8 N2
Calculated formula	C12 H8 N2
SMILES	c1(ncccn1)C#Cc1ccccc1
Title of publication	Nitrogen heteroaromatic cations by [2+2+2] cycloaddition.
Authors of publication	Čížková, Martina; Kolivoška, Viliam; Císařová, Ivana; Šaman, David; Pospíšil, Lubomír; Teplý, Filip
Journal of publication	Organic & biomolecular chemistry
Year of publication	2011
Journal volume	9
Journal issue	2
Pages of publication	450 - 462
a	23.3925 ± 0.0002 Å
b	6.2169 ± 0.0004 Å
c	13.0456 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1897.21 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0893
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.1337
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
180302 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/16.	7151647.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151647.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151647.cif
14972	2011-03-12	../uploads/cif-deposit/cod/cif Adding structures of 7151644, 7151645, 7151646, 7151647, 7151648 via cif-deposit CGI script.	7151647.cif