Crystallography Open Database

Information card for entry 4509959

Preview

Coordinates	4509959.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 N2 O2
Calculated formula	C16 H18 N2 O2
SMILES	O=C(O)c1c(nccc1)N(CCCC)c1ccccc1
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	11.1175 ± 0.0002 Å
b	11.5416 ± 0.0002 Å
c	12.2025 ± 0.0002 Å
α	105.767 ± 0.0007°
β	102.716 ± 0.0007°
γ	98.4533 ± 0.0008°
Cell volume	1433.77 ± 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	0.0602
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.1108
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	4509959.cif
104150	2014-03-10	cif/ Adding structures of 4509959 via cif-deposit CGI script.	4509959.cif