Crystallography Open Database

Information card for entry 2022687

2022686 << 2022687 >> 2022688

Preview

Coordinates	2022687.cif
Original IUCr paper	HTML

Structure parameters

Common name	1-Cyano-4-[<i>trans</i>-4-(<i>trans</i>-4-propylcyclohexyl)cyclohexyl]benzene
Chemical name	4-[<i>trans</i>-4-(<i>trans</i>-4-Propylcyclohexyl)cyclohexyl]benzonitrile
Formula	C22 H31 N
Calculated formula	C22 H31 N
SMILES	CCCC1CCC(CC1)C1CCC(CC1)c1ccc(cc1)C#N
Title of publication	Crystal and mesophase structure of a bicyclohexyl cyano mesogen
Authors of publication	Gupta, Sakuntala; Das, Partha Pratim; Crispini, Alessandra; Scarpelli, Francesca; Borbone, Fabio; Centore, Roberto
Journal of publication	Acta Crystallographica Section C
Year of publication	2022
Journal volume	78
Journal issue	11
a	9.623 ± 0.0007 Å
b	10.13 ± 0.0018 Å
c	10.151 ± 0.0018 Å
α	104.686 ± 0.012°
β	103.935 ± 0.014°
γ	98.024 ± 0.015°
Cell volume	907.6 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0626
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1245
Weighted residual factors for all reflections included in the refinement	0.1428
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
278766 (current)	2022-10-25	cif/ hkl/ Adding structures of 2022687 via cif-deposit CGI script.	2022687.cif