Crystallography Open Database

Information card for entry 7249136

Preview

Coordinates	7249136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31.69 H38.74 Br0.95 O7
Calculated formula	C31.7 H38.75 Br0.95 O7
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	14.823 ± 0.007 Å
b	21.293 ± 0.007 Å
c	9.842 ± 0.004 Å
α	90°
β	109.908 ± 0.006°
γ	90°
Cell volume	2921 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0737
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1449
Weighted residual factors for all reflections included in the refinement	0.1502
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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