Crystallography Open Database

Information card for entry 4135345

Preview

Coordinates	4135345.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H76 Br10 O12
Calculated formula	C67 H76 Br10 O12
SMILES	BrCCOc1cc2c(OCCBr)cc1Cc1cc(OCCBr)c(cc1OCCBr)Cc1cc(OCCBr)c(cc1OCCBr)Cc1cc(OCCBr)c(cc1OCCBr)Cc1cc(OCCBr)c(cc1OCCBr)C2.o1c(ccc1C)C.c1c(oc(c1)C)C
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	28.6532 ± 0.0017 Å
b	12.3731 ± 0.0008 Å
c	44.242 ± 0.003 Å
α	90°
β	108.836 ± 0.002°
γ	90°
Cell volume	14845.1 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2183
Residual factor for significantly intense reflections	0.1619
Weighted residual factors for significantly intense reflections	0.3888
Weighted residual factors for all reflections included in the refinement	0.4225
Goodness-of-fit parameter for all reflections included in the refinement	1.563
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	4135345.cif
259084	2020-11-11	cif/ Adding structures of 4135345 via cif-deposit CGI script.	4135345.cif