Crystallography Open Database

Information card for entry 2021920

2021919 << 2021920 >> 2021921

Preview

Coordinates	2021920.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H2 F2 N4
Calculated formula	C12 H2 F2 N4
SMILES	FC1C(C(F)=CC(=C(C#N)C#N)C=1)=C(C#N)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	9.8303 ± 0.0009 Å
b	5.4679 ± 0.0005 Å
c	19.2479 ± 0.0017 Å
α	90°
β	102.417 ± 0.005°
γ	90°
Cell volume	1010.4 ± 0.16 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	0.0798
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.111
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	2021920.cif