Crystallography Open Database

Information card for entry 1519551

1519550 << 1519551 >> 1519552

Preview

Coordinates	1519551.cif

Structure parameters

Formula	C24 H25 N O2
Calculated formula	C24 H25 N O2
SMILES	C1(=CCCCC1)C(=O)N(C(=O)c1ccccc1)c1cccc2CCCCc12
Title of publication	C12H12.50N0.50O
Authors of publication	Cunnigham, Ian; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	885
a	8.2378 ± 0.0005 Å
b	9.2872 ± 0.0005 Å
c	25.4354 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1945.96 ± 0.19 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0987
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1711
Weighted residual factors for all reflections included in the refinement	0.1938
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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.	1519551.cif
136152	2015-05-13	cif/ Adding structures of 1519551 via cif-deposit CGI script.	1519551.cif