Crystallography Open Database

Information card for entry 1519259

1519258 << 1519259 >> 1519260

Preview

Coordinates	1519259.cif

Structure parameters

Formula	C20 H24 N4
Calculated formula	C20 H24 N4
SMILES	N1(C(N2CCCCC2)=C2C=CC(C=C2)=C(C#N)C#N)CCCCC1
Title of publication	C20H24N4
Authors of publication	Bell, Norman A.; Light, Mark E.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2000
Pages of publication	736
a	8.7176 ± 0.0001 Å
b	13.4265 ± 0.0002 Å
c	16.1511 ± 0.0004 Å
α	95.555 ± 0.001°
β	101.99 ± 0.001°
γ	104.518 ± 0.001°
Cell volume	1767.88 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0671
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.1062
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
188564 (current)	2016-11-18	Fixing a few Z values and formulae	1519259.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519259.cif
135601	2015-05-06	cif/ Adding structures of 1519259 via cif-deposit CGI script.	1519259.cif