Crystallography Open Database

Information card for entry 1520417

1520416 << 1520417 >> 1520418

Preview

Coordinates	1520417.cif

Structure parameters

Formula	C16 H23 N4 O
Calculated formula	C16 H23 N4 O
SMILES	O=C(N1CCN(c2ncc(N)cc2)CC1)C1CCCCC1
Title of publication	C16H23N4O
Authors of publication	Spencer, John; Patel, Hiren; Callear, Samantha K.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	646
a	10.5278 ± 0.0005 Å
b	5.3937 ± 0.0002 Å
c	27.1476 ± 0.0014 Å
α	90°
β	94.292 ± 0.002°
γ	90°
Cell volume	1537.22 ± 0.12 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1102
Residual factor for significantly intense reflections	0.0782
Weighted residual factors for significantly intense reflections	0.1535
Weighted residual factors for all reflections included in the refinement	0.1734
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1520417.cif
138911	2015-06-08	cif/ Adding structures of 1520417 via cif-deposit CGI script.	1520417.cif