Crystallography Open Database

Information card for entry 7233427

Preview

Coordinates	7233427.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N4-[(9-anthracenyl)methyl]-2,4-diamino-3,5,6-trifluoropyridine
Formula	C20 H14 F3 N3
Calculated formula	C20 H14 F3 N3
Title of publication	Impact of molecular packing rearrangement on solid-state fluorescence: polyhalogenated N-hetarylamines vs. their co-crystals with 18-crown-6
Authors of publication	Vaganova, Tamara A.; Gatilov, Yurij V.; Benassi, Enrico; Chuikov, Igor P.; Pishchur, Denis P.; Malykhin, Evgenij V.
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	39
Pages of publication	5931
a	8.519 ± 0.0008 Å
b	12.8724 ± 0.0013 Å
c	15.611 ± 0.0017 Å
α	110.573 ± 0.004°
β	98.064 ± 0.004°
γ	90.097 ± 0.004°
Cell volume	1584.5 ± 0.3 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	0.1526
Residual factor for significantly intense reflections	0.0978
Weighted residual factors for significantly intense reflections	0.2388
Weighted residual factors for all reflections included in the refinement	0.2623
Goodness-of-fit parameter for all reflections included in the refinement	0.913
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
223567 (current)	2019-11-07	cif/ Updating files of 7233421, 7233422, 7233423, 7233424, 7233425, 7233426, 7233427, 7233428, 7233429, 7233430, 7233431, 7233432 Original log message: Adding full bibliography for 7233421--7233432.cif.	7233427.cif
217687	2019-08-24	cif/ Adding structures of 7233421, 7233422, 7233423, 7233424, 7233425, 7233426, 7233427, 7233428, 7233429, 7233430, 7233431, 7233432 via cif-deposit CGI script.	7233427.cif