Crystallography Open Database

Information card for entry 4135344

Preview

Coordinates	4135344.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H78 Br12 O13
Calculated formula	C71 H78 Br12 O13
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	14.1746 ± 0.0004 Å
b	16.4665 ± 0.0006 Å
c	19.6666 ± 0.0006 Å
α	79.172 ± 0.002°
β	77.599 ± 0.002°
γ	72.479 ± 0.002°
Cell volume	4237.6 ± 0.2 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	169.97 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	0.1333
Residual factor for significantly intense reflections	0.1095
Weighted residual factors for significantly intense reflections	0.2601
Weighted residual factors for all reflections included in the refinement	0.2756
Goodness-of-fit parameter for all reflections included in the refinement	0.925
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.	4135344.cif
259083	2020-11-11	cif/ Adding structures of 4135344 via cif-deposit CGI script.	4135344.cif