Crystallography Open Database

Information card for entry 1519901

1519900 << 1519901 >> 1519902

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Coordinates	1519901.cif

Structure parameters

Chemical name	N,N'-1,3-phenylenediacetamide
Formula	C10 H12 N2 O2
Calculated formula	C10 H12 N2 O2
SMILES	c1(cc(ccc1)NC(=O)C)NC(=O)C
Title of publication	N,N'-1,3-phenylenediacetamide
Authors of publication	Coles, Susanne L.; Threlfall, Terry L.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	1380
a	8.9722 ± 0.0006 Å
b	6.863 ± 0.0005 Å
c	15.3273 ± 0.0008 Å
α	90°
β	90.092 ± 0.005°
γ	90°
Cell volume	943.8 ± 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	0.1262
Residual factor for significantly intense reflections	0.0856
Weighted residual factors for significantly intense reflections	0.2068
Weighted residual factors for all reflections included in the refinement	0.2412
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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.	1519901.cif
137234	2015-05-22	cif/ Adding structures of 1519901 via cif-deposit CGI script.	1519901.cif