Crystallography Open Database

Information card for entry 1571637

Preview

Coordinates	1571637.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42.75 H34
Calculated formula	C42.75 H34
Title of publication	Copper-catalysed perarylation of cyclopentadiene: synthesis of hexaarylcyclopentadienes.
Authors of publication	Gisbert, Yohan; Simón Marqués, Pablo; Baccini, Caterina; Abid, Seifallah; Saffon-Merceron, Nathalie; Rapenne, Gwénaël; Kammerer, Claire
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	24
Pages of publication	9127 - 9137
a	20.709 ± 0.003 Å
b	14.9107 ± 0.0019 Å
c	22.817 ± 0.003 Å
α	90°
β	107.434 ± 0.003°
γ	90°
Cell volume	6721.9 ± 1.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	2
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	0.1533
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.1665
Weighted residual factors for all reflections included in the refinement	0.2174
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
292854 (current)	2024-07-05	cif/ Updating files of 1571637, 1571638, 1571639, 1571640, 1571641, 1571642, 1571643, 1571644, 1571645 Original log message: Adding full bibliography for 1571637--1571645.cif.	1571637.cif
291880	2024-05-17	cif/ Adding structures of 1571637, 1571638, 1571639, 1571640, 1571641, 1571642, 1571643, 1571644, 1571645 via cif-deposit CGI script.	1571637.cif