Crystallography Open Database

Information card for entry 7242976

Preview

Coordinates	7242976.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,4-diamino-3,5-difluorobenzonitrile and 18-crown-6, 1:1 co-crystal
Formula	C19 H29 F2 N3 O6
Calculated formula	C19 H29 F2 N3 O6
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	7.664 ± 0.006 Å
b	10.486 ± 0.008 Å
c	15.09 ± 0.009 Å
α	74.09 ± 0.019°
β	87.76 ± 0.03°
γ	69.95 ± 0.02°
Cell volume	1093.5 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1965
Residual factor for significantly intense reflections	0.1455
Weighted residual factors for significantly intense reflections	0.4064
Weighted residual factors for all reflections included in the refinement	0.4386
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
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.	7242976.cif
266191	2021-06-06	cif/ Adding structures of 7242975, 7242976, 7242977, 7242978, 7242979, 7242980, 7242981, 7242982 via cif-deposit CGI script.	7242976.cif