Crystallography Open Database

Information card for entry 4518487

Preview

Coordinates	4518487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H82 Br12 O12
Calculated formula	C75 H82 Br12 O12
Title of publication	Highly Selective Separation of Isopropylbenzene and α-Methylstyrene by Nonporous Adaptive Crystals of Perbromoethylated Pillararene via Vapor- and Liquid-Phase Adsorptions.
Authors of publication	Zhu, Weijie; Li, Errui; Huang, Feihe
Journal of publication	ACS applied materials & interfaces
Year of publication	2021
Journal volume	13
Journal issue	6
Pages of publication	7370 - 7376
a	13.7487 ± 0.0003 Å
b	14.2271 ± 0.0003 Å
c	21.6029 ± 0.0006 Å
α	78.509 ± 0.001°
β	76.447 ± 0.001°
γ	74.69 ± 0.001°
Cell volume	3919.43 ± 0.16 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170.15 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	0.0876
Residual factor for significantly intense reflections	0.0824
Weighted residual factors for significantly intense reflections	0.2105
Weighted residual factors for all reflections included in the refinement	0.2139
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
262436 (current)	2021-03-04	cif/ Updating files of 4518485, 4518486, 4518487, 4518488 Original log message: Adding full bibliography for 4518485--4518488.cif.	4518487.cif
261825	2021-02-07	cif/ Adding structures of 4518487 via cif-deposit CGI script.	4518487.cif