Crystallography Open Database

Information card for entry 4123750

Preview

Coordinates	4123750.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H46 Cl2 O4
Calculated formula	C63 H46 Cl2 O4
Title of publication	The Impact of Antiaromatic Subunits in [4n+2] π-Systems: Bispentalenes with [4n+2] π-Electron Perimeters and Antiaromatic Character.
Authors of publication	Cao, Jing; London, Gábor; Dumele, Oliver; von Wantoch Rekowski, Margarete; Trapp, Nils; Ruhlmann, Laurent; Boudon, Corinne; Stanger, Amnon; Diederich, François
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	22
Pages of publication	7178 - 7188
a	13.9753 ± 0.0009 Å
b	15.459 ± 0.0009 Å
c	10.9343 ± 0.0008 Å
α	90°
β	101.803 ± 0.002°
γ	90°
Cell volume	2312.3 ± 0.3 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 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	0.0962
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1322
Weighted residual factors for all reflections included in the refinement	0.1504
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
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
154622 (current)	2015-09-06	cif/ Updating files of 4123748, 4123749, 4123750 Original log message: Adding full bibliography for 4123748--4123750.cif.	4123750.cif
137431	2015-05-28	cif/ Adding structures of 4123748, 4123749, 4123750 via cif-deposit CGI script.	4123750.cif