Crystallography Open Database

Information card for entry 7234888

Preview

Coordinates	7234888.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-(4-dicyanomethylenecyclohexa-2,5-dieny1idene)-1-ethylimidazolidine.
Formula	C14 H15 N4 O0.5
Calculated formula	C14 H15 N4 O0.5
SMILES	N1C(N(CC1)CC)=C1C=CC(C=C1)=C(C#N)C#N.O
Title of publication	Fluorescence enhancement in crystals tuned by a molecular torsion angle: a model to analyze structural impact
Authors of publication	P. Srujana; Tarun Gera; T. P. Radhakrishnan
Journal of publication	Journal of Materials Chemistry C
Year of publication	2016
Journal volume	4
Pages of publication	6510 - 6515
a	14.7692 ± 0.0012 Å
b	7.355 ± 0.0006 Å
c	24.42 ± 0.002 Å
α	90°
β	105.388 ± 0.001°
γ	90°
Cell volume	2557.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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
Residual factor for all reflections	0.073
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.121
Weighted residual factors for all reflections included in the refinement	0.1278
Goodness-of-fit parameter for all reflections included in the refinement	1.127
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
295543 (current)	2024-10-18	cif/7: Fixing Z values and formulae	7234888.cif
220592	2019-10-31	cif/ Adding structures of 7234887, 7234888, 7234889 via cif-deposit CGI script.	7234888.cif