Crystallography Open Database

Information card for entry 7127892

Preview

Coordinates	7127892.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H58.68 B2 N
Calculated formula	C43 H58.6795 B2 N
Title of publication	BNB-doped phenalenyls - aromaticity switch upon one-electron reduction.
Authors of publication	Crumbach, Merian; Ayhan, Ozan; Fritze, Lars; Sprenger, Jan A. P.; Zapf, Ludwig; Finze, Maik; Helten, Holger
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	19
Pages of publication	2408 - 2411
a	25.774 ± 0.003 Å
b	17.2923 ± 0.0018 Å
c	17.006 ± 0.0018 Å
α	90°
β	92.749 ± 0.003°
γ	90°
Cell volume	7570.7 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.1529
Residual factor for significantly intense reflections	0.0694
Weighted residual factors for significantly intense reflections	0.1473
Weighted residual factors for all reflections included in the refinement	0.1824
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
263639 (current)	2021-04-05	cif/ Updating files of 7127892, 7127893 Original log message: Adding full bibliography for 7127892--7127893.cif.	7127892.cif
261371	2021-02-03	cif/ Adding structures of 7127892, 7127893 via cif-deposit CGI script.	7127892.cif