Crystallography Open Database

Information card for entry 1515353

Preview

Coordinates	1515353.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H30 N4 O2
Calculated formula	C22 H30 N4 O2
SMILES	O=C(NCCCCNC(=O)N[C@@H](C)c1ccccc1)N[C@H](c1ccccc1)C
Title of publication	Anion tuning of chiral bis(urea) low molecular weight gels
Authors of publication	Lloyd, Gareth O.; Piepenbrock, Marc-Oliver M.; Foster, Jonathan A.; Clarke, Nigel; Steed, Jonathan W.
Journal of publication	Soft Matter
Year of publication	2012
Journal volume	8
Journal issue	1
Pages of publication	204
a	35.285 ± 0.015 Å
b	4.651 ± 0.002 Å
c	12.784 ± 0.005 Å
α	90°
β	97.518 ± 0.007°
γ	90°
Cell volume	2080 ± 1.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0888
Residual factor for significantly intense reflections	0.0762
Weighted residual factors for significantly intense reflections	0.196
Weighted residual factors for all reflections included in the refinement	0.2024
Goodness-of-fit parameter for all reflections included in the refinement	1.157
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515353.cif
111150	2014-04-20	cif/ Adding structures of 1515353, 1515354, 1515355, 1515356, 1515357 via cif-deposit CGI script.	1515353.cif