Crystallography Open Database

Information card for entry 7244235

Preview

Coordinates	7244235.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7.5 H9 Br4 N
Calculated formula	C7.5 H9 Br4 N
Title of publication	Orientational isomerisation of guest molecules in equilibrium in a tubular host crystal formed via halogen and hydrogen bonding
Authors of publication	Yamashita, Yutaro; Tashiro, Shohei; Shionoya, Mitsuhiko
Journal of publication	CrystEngComm
Year of publication	2022
a	23.715 ± 0.0008 Å
b	11.4034 ± 0.0004 Å
c	8.9608 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2423.28 ± 0.16 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0669
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1785
Weighted residual factors for all reflections included in the refinement	0.2082
Goodness-of-fit parameter for all reflections included in the refinement	1.131
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
272111 (current)	2022-01-19	cif/ Adding structures of 7244226, 7244227, 7244228, 7244229, 7244230, 7244231, 7244232, 7244233, 7244234, 7244235, 7244236, 7244237, 7244238, 7244239, 7244240, 7244241, 7244242, 7244243, 7244244, 7244245, 7244246, 7244247 via cif-deposit CGI script.	7244235.cif