Crystallography Open Database

Information card for entry 4509961

Preview

Coordinates	4509961.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 N2 O2
Calculated formula	C15 H16 N2 O2
SMILES	n1c(c(ccc1)C(=O)O)N(c1ccccc1)CCC
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	10.992 ± 0.0001 Å
b	11.1848 ± 0.0002 Å
c	13.2362 ± 0.0002 Å
α	107.41 ± 0.0006°
β	94.424 ± 0.0006°
γ	115.715 ± 0.0007°
Cell volume	1357.82 ± 0.04 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0777
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1304
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	4509961.cif
104152	2014-03-10	cif/ Adding structures of 4509961 via cif-deposit CGI script.	4509961.cif