Crystallography Open Database

Information card for entry 1520412

1520411 << 1520412 >> 1520413

Preview

Coordinates	1520412.cif

Structure parameters

Formula	C14 H17 N5 O
Calculated formula	C14 H17 N5 O
SMILES	C1CN(CCN1c1ncccn1)C(=O)c1cccn1C
Title of publication	C14H17N5O
Authors of publication	Spencer, John; Patel, Hiren; Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	636
a	13.5783 ± 0.0007 Å
b	8.2142 ± 0.0004 Å
c	12.6554 ± 0.0005 Å
α	90°
β	103.051 ± 0.003°
γ	90°
Cell volume	1375.06 ± 0.11 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	0.1455
Residual factor for significantly intense reflections	0.0868
Weighted residual factors for significantly intense reflections	0.1533
Weighted residual factors for all reflections included in the refinement	0.1845
Goodness-of-fit parameter for all reflections included in the refinement	1.142
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.	1520412.cif
138906	2015-06-08	cif/ Adding structures of 1520412 via cif-deposit CGI script.	1520412.cif