Crystallography Open Database

Information card for entry 1571642

Preview

Coordinates	1571642.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H28
Calculated formula	C41 H28
SMILES	C1(c2c(C(=C1c1ccccc1)c1ccccc1)c1c(c3c2cccc3)cccc1)(c1ccccc1)c1ccccc1
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	9.6243 ± 0.0003 Å
b	11.6276 ± 0.0005 Å
c	13.5153 ± 0.0006 Å
α	90.8439 ± 0.0016°
β	106.956 ± 0.0014°
γ	109.296 ± 0.0014°
Cell volume	1355.07 ± 0.1 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.13
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1571642.cif
291880	2024-05-17	cif/ Adding structures of 1571637, 1571638, 1571639, 1571640, 1571641, 1571642, 1571643, 1571644, 1571645 via cif-deposit CGI script.	1571642.cif