Crystallography Open Database

Information card for entry 1568628

Preview

Coordinates	1568628.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(±)-3e
Chemical name	[2.2][5]Helicenophane
Formula	C70 H52 O2
Calculated formula	C70 H52 O2
Title of publication	Stereoselective synthesis of [2.2]triphenylenophanes <i>via</i> intramolecular double [2 + 2 + 2] cycloadditions.
Authors of publication	Kawai, Yuya; Nogami, Juntaro; Nagashima, Yuki; Tanaka, Ken
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	15
Pages of publication	3963 - 3972
a	12.9227 ± 0.0004 Å
b	24.0368 ± 0.0007 Å
c	17.132 ± 0.0005 Å
α	90°
β	97.506 ± 0.003°
γ	90°
Cell volume	5275.9 ± 0.3 Å³
Cell temperature	210 K
Ambient diffraction temperature	210 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1502
Residual factor for significantly intense reflections	0.0765
Weighted residual factors for significantly intense reflections	0.1708
Weighted residual factors for all reflections included in the refinement	0.1958
Goodness-of-fit parameter for all reflections included in the refinement	0.986
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
283181 (current)	2023-05-05	cif/ Updating files of 1568627, 1568628 Original log message: Adding full bibliography for 1568627--1568628.cif.	1568628.cif
281828	2023-03-12	cif/ Adding structures of 1568627, 1568628 via cif-deposit CGI script.	1568628.cif