Crystallography Open Database

Information card for entry 7246440

Preview

Coordinates	7246440.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Acenaphthene
Formula	C12 H10
Calculated formula	C12 H10
Title of publication	Accurate single crystal and gas-phase molecular structures of acenaphthene: a starting point in the search for the longest C-C bond.
Authors of publication	Vishnevskiy, Yury V.; Otlyotov, Arseniy A.; Lamm, Jan-Hendrik; Stammler, Hans-Georg; Girichev, Georgiy V.; Mitzel, Norbert W.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2023
Journal volume	25
Journal issue	16
Pages of publication	11464 - 11476
a	14.008 ± 0.0008 Å
b	8.2826 ± 0.0004 Å
c	7.2443 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	840.5 ± 0.08 Å³
Cell temperature	317.5 ± 0.1 K
Ambient diffraction temperature	317.5 ± 0.1 K
Number of distinct elements	2
Space group number	26
Hermann-Mauguin space group symbol	P m c 21
Hall space group symbol	P 2c -2
Residual factor for all reflections	0.0298
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0588
Weighted residual factors for all reflections included in the refinement	0.0611
Goodness-of-fit parameter for all reflections included in the refinement	1.1296
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
283503 (current)	2023-05-05	cif/ Updating files of 7246440, 7246441, 7246442 Original log message: Adding full bibliography for 7246440--7246442.cif.	7246440.cif
281904	2023-03-16	cif/ Adding structures of 7246440, 7246441, 7246442 via cif-deposit CGI script.	7246440.cif