Crystallography Open Database

Information card for entry 7200502

7200501 << 7200502 >> 7200503

Preview

Coordinates	7200502.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H8 N5
Calculated formula	C12 H8 N5
SMILES	N#CC(=C(C#N)C#N)C#N.[n+]1(ccccc1)C
Title of publication	[MeNC5H5]2[TCNE]2 (TCNE = tetracyanoethylene). Single crystal X-ray and neutron diffraction characterization of an exceptionally long 2.8 Å C‒C bond
Authors of publication	Piccoli, Paula M. B.; Schultz, Arthur J.; Sparkes, Hazel A.; Howard, Judith A. K.; Arif, Atta M.; Dawe, Louise N.; Miller, Joel S.
Journal of publication	CrystEngComm
Year of publication	2009
Journal volume	11
Journal issue	4
Pages of publication	686
a	6.7484 ± 0.0002 Å
b	10.0584 ± 0.0003 Å
c	16.5583 ± 0.0005 Å
α	90°
β	95.276 ± 0.001°
γ	90°
Cell volume	1119.18 ± 0.06 Å³
Cell temperature	50 ± 2 K
Ambient diffraction temperature	50 ± 2 K
Number of distinct elements	3
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	0.046
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
180336 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/05.	7200502.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7200502.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7200502.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7200502.cif