Crystallography Open Database

Information card for entry 7249139

Preview

Coordinates	7249139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62.25 H64.88 Cl3.38 O12
Calculated formula	C62.244 H64.87 Cl3.374 O12
Title of publication	Inclusion of halobenzene in water-mediated hydrogen-bonded architectures built from a V-shaped host molecule
Authors of publication	Kawahata, Masatoshi; Hyodo, Tadashi; Kondo, Rina; Tominaga, Masahide; Yamaguchi, Kentaro
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	32
Pages of publication	4272 - 4277
a	11.97 ± 0.002 Å
b	12.882 ± 0.002 Å
c	18.795 ± 0.003 Å
α	91.412 ± 0.002°
β	100.706 ± 0.002°
γ	91.957 ± 0.002°
Cell volume	2844.6 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0643
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.1223
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
294503 (current)	2024-09-06	cif/ Updating files of 7249135, 7249136, 7249137, 7249138, 7249139 Original log message: Adding full bibliography for 7249135--7249139.cif.	7249139.cif
293581	2024-07-30	cif/ Adding structures of 7249135, 7249136, 7249137, 7249138, 7249139 via cif-deposit CGI script.	7249139.cif