Crystallography Open Database

Information card for entry 7230239

Preview

Coordinates	7230239.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5,5,11,11-tetrabutyl-1,3,7,9-tetraphenyl-4,5,6,10,11,12-hexahydro-5,11- diazadibenzo[ef,kl]heptalene-5,11-diium-bromide
Formula	C68.2 H85.4 Br2 N3 O1.8
Calculated formula	C61 H71 Br2 N3
Title of publication	Polymorphism of a porous hydrogen bond assisted ionic organic framework
Authors of publication	Horvath, Daniel Vajk Daniel; Holczbauer, Tamas; Bereczki, Laura; Palko, Roberta; Nagy, Nora V.; Soos, Tibor; Bombicz, Petra Alexandra
Journal of publication	CrystEngComm
Year of publication	2018
a	17.465 ± 0.003 Å
b	15.707 ± 0.003 Å
c	25.981 ± 0.004 Å
α	90°
β	110.398 ± 0.003°
γ	90°
Cell volume	6680 ± 2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2138
Residual factor for significantly intense reflections	0.1276
Weighted residual factors for significantly intense reflections	0.3386
Weighted residual factors for all reflections included in the refinement	0.3937
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
206757 (current)	2018-03-03	cif/ Adding structures of 7230239, 7230240, 7230241, 7230242, 7230243, 7230244 via cif-deposit CGI script.	7230239.cif