Crystallography Open Database

Information card for entry 7128470

Preview

Coordinates	7128470.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H45 Br4 O4 S4
Calculated formula	C40 H45 Br4 O4 S4
Title of publication	Selective separation of branched alkane vapor by thiacalixarene supramolecular crystals having shape-recognition properties.
Authors of publication	Yamada, Manabu; Uemure, Fumiya; Katagiri, Hiroshi; Akimoto, Kazuhiko; Hamada, Fumio
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	51
Pages of publication	6237 - 6240
a	23.9691 ± 0.0005 Å
b	31.1812 ± 0.0006 Å
c	19.7005 ± 0.0005 Å
α	90°
β	113.624 ± 0.003°
γ	90°
Cell volume	13489.9 ± 0.6 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1031
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1512
Weighted residual factors for all reflections included in the refinement	0.178
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
266995 (current)	2021-07-05	cif/ Updating files of 7128470 Original log message: Adding full bibliography for 7128470.cif.	7128470.cif
266277	2021-06-09	cif/ Adding structures of 7128470 via cif-deposit CGI script.	7128470.cif