Crystallography Open Database

Information card for entry 1515355

Preview

Coordinates	1515355.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	12
Formula	C20 H26 N4 O2
Calculated formula	C20 H26 N4 O2
SMILES	O=C(N[C@H](c1ccccc1)C)NCCNC(=O)N[C@@H](C)c1ccccc1
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	12.1914 ± 0.0014 Å
b	4.6342 ± 0.0006 Å
c	17.341 ± 0.002 Å
α	90°
β	107.849 ± 0.005°
γ	90°
Cell volume	932.6 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1602
Residual factor for significantly intense reflections	0.0972
Weighted residual factors for significantly intense reflections	0.2219
Weighted residual factors for all reflections included in the refinement	0.255
Goodness-of-fit parameter for all reflections included in the refinement	0.896
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.	1515355.cif
111150	2014-04-20	cif/ Adding structures of 1515353, 1515354, 1515355, 1515356, 1515357 via cif-deposit CGI script.	1515355.cif