Crystallography Open Database

Information card for entry 7244229

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Coordinates	7244229.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7.5 H9 Br3 Cl N
Calculated formula	C7.5 H9 Br3 Cl 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	23.3004 ± 0.0002 Å
b	11.3861 ± 0.0001 Å
c	8.8768 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	2355.02 ± 0.04 Å³
Cell temperature	178 K
Ambient diffraction temperature	178 K
Number of distinct elements	5
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	0.0398
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.1034
Weighted residual factors for all reflections included in the refinement	0.1052
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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