Crystallography Open Database

Information card for entry 4518488

Preview

Coordinates	4518488.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H96 O12
Calculated formula	C75 H96 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	12.5513 ± 0.001 Å
b	22.912 ± 0.0019 Å
c	14.5522 ± 0.0012 Å
α	90°
β	113.997 ± 0.004°
γ	90°
Cell volume	3823.1 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 K
Number of distinct elements	3
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.1973
Residual factor for significantly intense reflections	0.1173
Weighted residual factors for significantly intense reflections	0.2695
Weighted residual factors for all reflections included in the refinement	0.3276
Goodness-of-fit parameter for all reflections included in the refinement	0.863
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4518488.cif
261826	2021-02-07	cif/ Adding structures of 4518488 via cif-deposit CGI script.	4518488.cif