Crystallography Open Database

Information card for entry 7211045

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Structure parameters

Formula	C16 H32 N4 O2
Calculated formula	C16 H32 N4 O2
SMILES	C(=O)(NC1CCC(NC(=O)NC(C)(C)C)CC1)NC(C)(C)C
Title of publication	NMR-crystallographic study of two-dimensionally self-assembled cyclohexane-based low-molecular-mass organic compounds
Authors of publication	Schmidt, Marko; Zehe, Christoph S.; Siegel, Renée; Heigl, Johannes U.; Steinlein, Christoph; Schmidt, Hans-Werner; Senker, Jürgen
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	43
Pages of publication	8784
a	15.435 ± 0.007 Å
b	6.762 ± 0.003 Å
c	8.883 ± 0.004 Å
α	90°
β	96.343 ± 0.002°
γ	90°
Cell volume	921.5 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Diffraction radiation wavelength	1.54056 Å
Diffraction radiation type	CuKα1
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7211045.cif
180441	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/10.	7211045.cif
90188	2013-11-17	cif/ Adding structures of 7211045 via cif-deposit CGI script.	7211045.cif