Crystallography Open Database

Information card for entry 1571788

Preview

Coordinates	1571788.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	P5Ph
Chemical name	Per-phenyl-substituted pillar[5]arene
Formula	C48.125 H35 Cl1.25
Calculated formula	C48.125 H35 Cl1.25
Title of publication	Pillar[5]arenes decorated with six-membered-ring aromatics at all the substitution positions.
Authors of publication	Kaneda, Tomoya; Kato, Kenichi; Ohtani, Shunsuke; Ogoshi, Tomoki
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	27
Pages of publication	10651 - 10658
a	14.015 ± 0.003 Å
b	20.406 ± 0.004 Å
c	25.223 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	7214 ± 3 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	3
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.093
Residual factor for significantly intense reflections	0.087
Weighted residual factors for significantly intense reflections	0.1826
Weighted residual factors for all reflections included in the refinement	0.1863
Goodness-of-fit parameter for all reflections included in the refinement	1.191
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293759 (current)	2024-08-05	cif/ Updating files of 1571788 Original log message: Adding full bibliography for 1571788.cif.	1571788.cif
292236	2024-06-07	cif/ Adding structures of 1571788 via cif-deposit CGI script.	1571788.cif