Crystallography Open Database

Information card for entry 1519508

1519507 << 1519508 >> 1519509

Preview

Coordinates	1519508.cif

Structure parameters

Formula	C18 H20 N4 O2
Calculated formula	C18 H20 N4 O2
SMILES	O(C(=O)[C@H]1N2CCN([C@@H]2[C@@H]([C@H]1C#N)C#N)Cc1ccccc1)CC.O(C(=O)[C@@H]1N2CCN([C@H]2[C@H]([C@@H]1C#N)C#N)Cc1ccccc1)CC
Title of publication	C18H20N4O2
Authors of publication	Jones, Ray C.F.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	940
a	10.6683 ± 0.0003 Å
b	10.8869 ± 0.0003 Å
c	29.919 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3474.93 ± 0.17 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0844
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1103
Goodness-of-fit parameter for all reflections included in the refinement	0.966
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519508.cif
136087	2015-05-12	cif/ Adding structures of 1519508 via cif-deposit CGI script.	1519508.cif