Crystallography Open Database

Information card for entry 1571639

Preview

Coordinates	1571639.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H38
Calculated formula	C47 H38
SMILES	C1(c2c(c3c1c1c(c4c3ccc(c4)C)cc(cc1)C)c1c(c3c2ccc(c3)C)cc(cc1)C)(c1ccc(cc1)C)c1ccc(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	10.6181 ± 0.0005 Å
b	10.9815 ± 0.0006 Å
c	16.4791 ± 0.0009 Å
α	100.65 ± 0.002°
β	106.059 ± 0.0019°
γ	91.5785 ± 0.0019°
Cell volume	1808.41 ± 0.17 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	0.1002
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.153
Weighted residual factors for all reflections included in the refinement	0.1796
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	1571639.cif
291880	2024-05-17	cif/ Adding structures of 1571637, 1571638, 1571639, 1571640, 1571641, 1571642, 1571643, 1571644, 1571645 via cif-deposit CGI script.	1571639.cif