Crystallography Open Database

Information card for entry 4133552

Preview

Coordinates	4133552.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H36 O32 Zr6
Calculated formula	C84 H36 O32 Zr6
Title of publication	Creating Well-Defined Hexabenzocoronene in Zirconium Metal-Organic Framework by Postsynthetic Annulation.
Authors of publication	Qin, Jun-Sheng; Yuan, Shuai; Zhang, Lei; Li, Bao; Du, Dong-Ying; Huang, Ning; Guan, Wei; Drake, Hannah F.; Pang, Jiandong; Lan, Ya-Qian; Alsalme, Ali; Zhou, Hong-Cai
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	5
Pages of publication	2054 - 2060
a	44.655 ± 0.01 Å
b	44.655 Å
c	44.655 Å
α	90°
β	90°
γ	90°
Cell volume	89045 ± 2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	227
Hermann-Mauguin space group symbol	F d -3 m :2
Hall space group symbol	-F 4vw 2vw 3
Residual factor for all reflections	0.1856
Residual factor for significantly intense reflections	0.1625
Weighted residual factors for significantly intense reflections	0.4203
Weighted residual factors for all reflections included in the refinement	0.4359
Goodness-of-fit parameter for all reflections included in the refinement	1.744
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
243309 (current)	2019-11-26	cif/ Adding structures of 4133552 via cif-deposit CGI script.	4133552.cif