Crystallography Open Database

Information card for entry 7230240

Preview

Coordinates	7230240.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5,11-dibutyl-1,3,7,9-tetraphenyl-4,5,6,10,11,12-hexahydro-5,11-diazadibenzo[ef,kl]heptalene-5,11-diium dichloride
Formula	C48 H50 Cl2 N2
Calculated formula	C48 H50 Cl2 N2
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	12.424 ± 0.0008 Å
b	23.045 ± 0.0015 Å
c	15.197 ± 0.0008 Å
α	90°
β	99.05 ± 0.007°
γ	90°
Cell volume	4296.9 ± 0.5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1205
Residual factor for significantly intense reflections	0.0787
Weighted residual factors for significantly intense reflections	0.1945
Weighted residual factors for all reflections included in the refinement	0.2219
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
206757 (current)	2018-03-03	cif/ Adding structures of 7230239, 7230240, 7230241, 7230242, 7230243, 7230244 via cif-deposit CGI script.	7230240.cif