Crystallography Open Database

Information card for entry 7242981

Preview

Coordinates	7242981.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,4-diamino-3,5-difluorobenzonitrile
Formula	C7 H5 F2 N3
Calculated formula	C7 H5 F2 N3
SMILES	Fc1c(c(cc(F)c1N)C#N)N
Title of publication	Co-crystals of polyhalogenated diaminobenzonitriles with 18-crown-6: effect of fluorine on the stoichiometry and supramolecular structure
Authors of publication	Vaganova, Tamara A.; Gatilov, Yurij V.; Malykhin, Sergey E.; Pishchur, Denis P.; Sukhov, Maxim; Zakharov, Boris A.; Boldyreva, Elena V.; Malykhin, Evgenij V.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	27
Pages of publication	4767 - 4781
a	7.1619 ± 0.0005 Å
b	7.5769 ± 0.0006 Å
c	7.6716 ± 0.0005 Å
α	107.27 ± 0.004°
β	100.818 ± 0.003°
γ	107.844 ± 0.003°
Cell volume	360.19 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0609
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1338
Weighted residual factors for all reflections included in the refinement	0.1506
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
268641 (current)	2021-09-06	cif/ Updating files of 7242975, 7242976, 7242977, 7242978, 7242979, 7242980, 7242981, 7242982 Original log message: Adding full bibliography for 7242975--7242982.cif.	7242981.cif
266191	2021-06-06	cif/ Adding structures of 7242975, 7242976, 7242977, 7242978, 7242979, 7242980, 7242981, 7242982 via cif-deposit CGI script.	7242981.cif