Crystallography Open Database

Information card for entry 1515356

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Structure parameters

Chemical name	14 form 2
Formula	C22 H30 N4 O2
Calculated formula	C22 H30 N4 O2
SMILES	O=C(N[C@H](c1ccccc1)C)NCCCCNC(=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	4.5914 ± 0.0001 Å
b	19.6481 ± 0.0004 Å
c	11.2393 ± 0.0003 Å
α	90°
β	90.872 ± 0.001°
γ	90°
Cell volume	1013.81 ± 0.04 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	0.0488
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1515356.cif
176729	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.	1515356.cif
111150	2014-04-20	cif/ Adding structures of 1515353, 1515354, 1515355, 1515356, 1515357 via cif-deposit CGI script.	1515356.cif