Crystallography Open Database

Information card for entry 7251214

Preview

Coordinates	7251214.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N,N'-bis(9-(4-chlorophenyl)-9-thioxanthenyl)-ethylenediamine
Formula	C86 H67 Cl4 N5 S4
Calculated formula	C86 H67 Cl4 N5 S4
Title of publication	Chloro-containing host compounds with fused tricyclic moieties and diamino linkers: host ability and affinity behaviour in pyridine/methylpyridines
Authors of publication	Trollip, Danica B.; Barton, Benita; Caira, Mino R.; Hosten, Eric Cyriel
Journal of publication	CrystEngComm
Year of publication	2025
a	11.2571 ± 0.0009 Å
b	23.2434 ± 0.0019 Å
c	29.357 ± 0.003 Å
α	113.227 ± 0.004°
β	94.356 ± 0.004°
γ	90.072 ± 0.004°
Cell volume	7034.3 ± 1.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0927
Residual factor for significantly intense reflections	0.0725
Weighted residual factors for significantly intense reflections	0.1697
Weighted residual factors for all reflections included in the refinement	0.1877
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
303173 (current)	2025-11-05	cif/ Adding structures of 7251212, 7251213, 7251214, 7251215, 7251216, 7251217, 7251218, 7251219 via cif-deposit CGI script.	7251214.cif