Crystallography Open Database

Information card for entry 7242979

Preview

Coordinates	7242979.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,4-diamino-3,5,6-trifluorobenzonitrile hydrate
Formula	C7 H4 F3 N3 O0.5
Calculated formula	C7 H4 F3 N3 O0.5
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	13.9801 ± 0.0016 Å
b	15.5918 ± 0.0017 Å
c	3.6651 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	798.9 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0608
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1384
Weighted residual factors for all reflections included in the refinement	0.1564
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	7242979.cif
266191	2021-06-06	cif/ Adding structures of 7242975, 7242976, 7242977, 7242978, 7242979, 7242980, 7242981, 7242982 via cif-deposit CGI script.	7242979.cif