Crystallography Open Database

Information card for entry 2021922

2021921 << 2021922 >> 2021923

Preview

Coordinates	2021922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 F4 N4
Calculated formula	C12 F4 N4
SMILES	C(#N)C(=C1C(F)=C(C(=C(C#N)C#N)C(=C1F)F)F)C#N
Title of publication	Insight from electron density and energy framework analysis on the structural features of F x -TCNQ (x = 0, 2, 4) family of molecules
Authors of publication	Shukla, Rahul; Ruzié, Christian; Schweicher, Guillaume; Kennedy, Alan R.; Geerts, Yves H.; Chopra, Deepak; Chattopadhyay, Basab
Journal of publication	Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
Year of publication	2019
Journal volume	75
Journal issue	1
Pages of publication	71
a	9.1905 ± 0.0018 Å
b	8.0558 ± 0.0017 Å
c	14.564 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1078.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1403
Residual factor for significantly intense reflections	0.0708
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.133
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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
246120 (current)	2019-12-26	cif/ Adding structures of 2021919, 2021920, 2021921, 2021922 via cif-deposit CGI script.	2021922.cif