Crystallography Open Database

Information card for entry 4135347

Preview

Coordinates	4135347.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H88 Br12 O14
Calculated formula	C78 H88 Br12 O14
Title of publication	Selective Separation of Methylfuran and Dimethylfuran by Nonporous Adaptive Crystals of Pillararenes.
Authors of publication	Wu, Yitao; Zhou, Jiong; Li, Errui; Wang, Mengbin; Jie, Kecheng; Zhu, Huangtianzhi; Huang, Feihe
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	46
Pages of publication	19722 - 19730
a	13.8496 ± 0.0002 Å
b	23.998 ± 0.0003 Å
c	25.2072 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	8377.93 ± 0.19 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	169.99 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0421
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1041
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
259514 (current)	2020-12-04	cif/ Updating files of 4135342, 4135343, 4135344, 4135345, 4135346, 4135347, 4135348, 4135349 Original log message: Adding full bibliography for 4135342--4135349.cif.	4135347.cif
259086	2020-11-11	cif/ Adding structures of 4135347 via cif-deposit CGI script.	4135347.cif