Crystallography Open Database

Information card for entry 4038046

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Structure parameters

Formula	C12 H2 F2 N4
Calculated formula	C12 H2 F2 N4
SMILES	C(#N)C(C#N)=C1C=C(F)C(=C(C#N)C#N)C=C1F
Title of publication	Gram-Scale Synthesis of 2,5-Difluoro-7,7,8,8-tetracyanoquinodimethane (F<sub>2</sub>-TCNQ).
Authors of publication	Liu, En-Chih; Topczewski, Joseph J.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	6
Pages of publication	4560 - 4564
a	10.122 ± 0.013 Å
b	5.827 ± 0.005 Å
c	8.812 ± 0.011 Å
α	90°
β	106.72 ± 0.06°
γ	90°
Cell volume	497.8 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0414
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038046.cif
250095	2020-04-04	cif/ Updating files of 4038046 Original log message: Adding full bibliography for 4038046.cif.	4038046.cif
249184	2020-03-08	cif/ Adding structures of 4038046 via cif-deposit CGI script.	4038046.cif