Crystallography Open Database

Information card for entry 4125658

Preview

Coordinates	4125658.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H94 O12
Calculated formula	C74 H94 O12
Title of publication	Styrene Purification by Guest-Induced Restructuring of Pillar[6]arene.
Authors of publication	Jie, Kecheng; Liu, Ming; Zhou, Yujuan; Little, Marc A.; Bonakala, Satyanarayana; Chong, Samantha Y.; Stephenson, Andrew; Chen, Linjiang; Huang, Feihe; Cooper, Andrew I.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	8
Pages of publication	2908 - 2911
a	11.612 ± 0.0006 Å
b	12.9629 ± 0.0006 Å
c	22.2541 ± 0.0011 Å
α	90°
β	91.391 ± 0.003°
γ	90°
Cell volume	3348.8 ± 0.3 Å³
Cell temperature	240 K
Ambient diffraction temperature	240 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0765
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1506
Weighted residual factors for all reflections included in the refinement	0.1663
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
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
193055 (current)	2017-03-04	cif/ Adding structures of 4125658 via cif-deposit CGI script.	4125658.cif