Crystallography Open Database

Information card for entry 4111496

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Structure parameters

Formula	C21 H28 N4 O2
Calculated formula	C21 H28 N4 O2
SMILES	C(CCCNC(=O)Nc1ccccc1)CCCNC(=O)Nc1ccccc1
Title of publication	Molecular Recognition in a Thermoplastic Elastomer
Authors of publication	Rolf A. Koevoets; Ron M. Versteegen; Huub Kooijman; Anthony L. Spek; Rint P. Sijbesma; E. W. Meijer
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	2999 - 3003
a	42.055 ± 0.004 Å
b	4.633 ± 0.01 Å
c	9.7768 ± 0.001 Å
α	90°
β	91.008 ± 0.01°
γ	90°
Cell volume	1905 ± 4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0582
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4111496.cif
178885	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/14.	4111496.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111496.cif
63096	2012-07-18	cif/ Adding structures of 4111496 via cif-deposit CGI script.	4111496.cif