Crystallography Open Database

Information card for entry 7134311

Preview

Coordinates	7134311.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	T-Br in manuscript
Formula	C48 H16 Br8
Calculated formula	C48 H16 Br8
Title of publication	Octacyano-substituted tridecacyclene: a non-benzenoid cyanocarbon with low-lying LUMO and multistage redox properties
Authors of publication	Misselwitz, Erik; Spengler, Jonas; Rominger, Frank; Kivala, Milan
Journal of publication	Chemical Communications
Year of publication	2025
Journal volume	61
Journal issue	31
Pages of publication	5754 - 5757
a	17.889 ± 0.002 Å
b	18.24 ± 0.002 Å
c	20.214 ± 0.003 Å
α	90.963 ± 0.011°
β	115.553 ± 0.009°
γ	101.147 ± 0.01°
Cell volume	5800.8 ± 1.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1364
Residual factor for significantly intense reflections	0.0923
Weighted residual factors for significantly intense reflections	0.2044
Weighted residual factors for all reflections included in the refinement	0.2349
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300494 (current)	2025-07-06	cif/ Updating files of 7134311 Original log message: Adding full bibliography for 7134311.cif.	7134311.cif
298350	2025-03-11	cif/ Adding structures of 7134311 via cif-deposit CGI script.	7134311.cif