Crystallography Open Database

Information card for entry 7242980

Preview

Coordinates	7242980.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,6-diamino-4-chloro-3-fluorobenzonitrile and 18-crown-6, 1:1 co-crystal
Formula	C19 H29 Cl F N3 O6
Calculated formula	C19 H29 Cl F 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	27.0089 ± 0.0013 Å
b	10.124 ± 0.0005 Å
c	17.2092 ± 0.0007 Å
α	90°
β	97.123 ± 0.002°
γ	90°
Cell volume	4669.3 ± 0.4 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.118
Residual factor for significantly intense reflections	0.0815
Weighted residual factors for significantly intense reflections	0.2553
Weighted residual factors for all reflections included in the refinement	0.2998
Goodness-of-fit parameter for all reflections included in the refinement	0.953
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7242980.cif
266191	2021-06-06	cif/ Adding structures of 7242975, 7242976, 7242977, 7242978, 7242979, 7242980, 7242981, 7242982 via cif-deposit CGI script.	7242980.cif