Crystallography Open Database

Information card for entry 7238080

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Structure parameters

Formula	C20 H21 N3
Calculated formula	C20 H21 N3
SMILES	N1(c2ccccc2)CCC(=C2CCC(=C(C#N)C#N)CC2)CC1
Title of publication	The occurrence of through-bond orbital interactions in an α,ω donor–acceptor substituted bi(cyclohexylidene) and bi(cyclohexyl). X-Ray diffraction, UV–Vis absorption and photoelectron spectroscopy, ab initio SCF-MO and natural bond orbital analyses†
Authors of publication	Oosterbaan, Wibren D.; Havenith, Remco W. A.; van Walree, Cornelis A.; Jenneskens, Leonardus W.; Gleiter, Rolf; Kooijman, Huub; Spek, Anthony L.
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2001
Journal issue	7
Pages of publication	1066
a	7.0681 ± 0.0012 Å
b	11.9013 ± 0.0012 Å
c	9.3556 ± 0.0012 Å
α	90°
β	90.931 ± 0.007°
γ	90°
Cell volume	786.89 ± 0.19 Å³
Cell temperature	125 K
Ambient diffraction temperature	125 K
Number of distinct elements	3
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0532
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7238080.cif
243914	2019-11-28	cif/ Adding structures of 7238080, 7238081 via cif-deposit CGI script.	7238080.cif