Crystallography Open Database

Information card for entry 1571644

Preview

Coordinates	1571644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H42 O6
Calculated formula	C47 H42 O6
SMILES	O(c1ccc(C2(C(=C(C(=C2c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)C
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	10.9046 ± 0.0006 Å
b	14.0514 ± 0.0006 Å
c	24.7528 ± 0.0015 Å
α	90°
β	94.09 ± 0.002°
γ	90°
Cell volume	3783.1 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0748
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1364
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	1571644.cif
291880	2024-05-17	cif/ Adding structures of 1571637, 1571638, 1571639, 1571640, 1571641, 1571642, 1571643, 1571644, 1571645 via cif-deposit CGI script.	1571644.cif