Crystallography Open Database

Information card for entry 1550029

Preview

Coordinates	1550029.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H22 N2 O
Calculated formula	C14 H22 N2 O
SMILES	O=C(Nc1c(cccc1)C)N(C(C)C)C(C)C
Title of publication	A new family of urea-based low molecular-weight organogelators for environmental remediation: the influence of structure.
Authors of publication	Peveler, William J.; Packman, Hollie; Alexander, Shirin; Chauhan, Raamanand R.; Hayes, Lilian M.; Macdonald, Thomas J.; Cockcroft, Jeremy K.; Rogers, Sarah; Aarts, Dirk G. A. L.; Carmalt, Claire J.; Parkin, Ivan P.; Bear, Joseph C.
Journal of publication	Soft matter
Year of publication	2018
Journal volume	14
Journal issue	43
Pages of publication	8821 - 8827
a	23.0581 ± 0.0013 Å
b	16.6608 ± 0.0012 Å
c	15.1185 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	5808 ± 0.7 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.2145
Residual factor for significantly intense reflections	0.168
Weighted residual factors for significantly intense reflections	0.415
Weighted residual factors for all reflections included in the refinement	0.4677
Goodness-of-fit parameter for all reflections included in the refinement	1.631
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
230975 (current)	2019-11-17	cif/ Updating files of 1550029, 1550030, 1550031 Original log message: Adding full bibliography for 1550029--1550031.cif.	1550029.cif
211456	2018-10-13	cif/ Adding structures of 1550029, 1550030, 1550031 via cif-deposit CGI script.	1550029.cif