Crystallography Open Database

Information card for entry 1519475

1519474 << 1519475 >> 1519476

Preview

Coordinates	1519475.cif

Structure parameters

Formula	C19 H19 N5 O2
Calculated formula	C19 H19 N5 O2
SMILES	O=C1N(C(=O)C[C@@]21N1[C@@H](N(CC1)Cc1ccccc1)[C@H]([C@@H]2C#N)C#N)C.O=C1N(C(=O)C[C@]21N1[C@H](N(CC1)Cc1ccccc1)[C@@H]([C@H]2C#N)C#N)C
Title of publication	C19H19N5O2
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	942
a	15.0361 ± 0.0005 Å
b	11.7861 ± 0.0003 Å
c	10.4725 ± 0.0002 Å
α	90°
β	100.528 ± 0.001°
γ	90°
Cell volume	1824.66 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1001
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1225
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
176729 (current)	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.	1519475.cif
136031	2015-05-11	cif/ Adding structures of 1519475 via cif-deposit CGI script.	1519475.cif