Crystallography Open Database

Information card for entry 4509958

Preview

Coordinates	4509958.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 N2 O2
Calculated formula	C14 H14 N2 O2
SMILES	n1c(c(ccc1)C(=O)O)N(c1ccccc1)CC
Title of publication	From Competition to Commensuration by Two Major Hydrogen-Bonding Motifs
Authors of publication	Long, Sihui; Zhou, Panpan; Parkin, Sean; Li, Tonglei
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	1
Pages of publication	27
a	10.3769 ± 0.0002 Å
b	8.8497 ± 0.0002 Å
c	13.5431 ± 0.0003 Å
α	90°
β	96.8897 ± 0.0008°
γ	90°
Cell volume	1234.72 ± 0.05 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0505
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.1019
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
179635 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/99.	4509958.cif
104149	2014-03-10	cif/ Adding structures of 4509958 via cif-deposit CGI script.	4509958.cif