Crystallography Open Database

Information card for entry 1577341

Preview

Coordinates	1577341.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	H8ETTOB-HOF
Formula	C82 H56 N4 O16
Calculated formula	C82 H56 N4 O16
Title of publication	Rational design of a polyphenyl octacarboxylate HOF for highly selective separation of benzene over cyclohexane.
Authors of publication	Liu, Biying; Wang, Ying; She, Miao; Liu, Tianfu; Luo, Manxin; Xie, Yongxin; Liu, Defei; Du, Ziyi; Huang, Liyun; Yuan, Wenbing
Journal of publication	Chemical science
Year of publication	2026
Journal volume	17
Journal issue	17
Pages of publication	8772 - 8779
a	43.85 ± 0.0005 Å
b	9.0884 ± 0.0002 Å
c	44.605 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	17776.3 ± 0.5 Å³
Cell temperature	100 ± 0.11 K
Ambient diffraction temperature	100 ± 0.11 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1487
Residual factor for significantly intense reflections	0.096
Weighted residual factors for significantly intense reflections	0.2791
Weighted residual factors for all reflections included in the refinement	0.3149
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
306196 (current)	2026-06-04	cif/ Adding structures of 1577341 via cif-deposit CGI script.	1577341.cif