Crystallography Open Database

Information card for entry 4123813

Preview

Coordinates	4123813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H30 B2 N2
Calculated formula	C30 H30 B2 N2
Title of publication	B2N2-Dibenzo[a,e]pentalenes: Effect of the BN Orientation Pattern on Antiaromaticity and Optoelectronic Properties.
Authors of publication	Wang, Xiao-Ye; Narita, Akimitsu; Feng, Xinliang; Müllen, Klaus
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	24
Pages of publication	7668 - 7671
a	7.9059 ± 0.0005 Å
b	12.0886 ± 0.0007 Å
c	14.4605 ± 0.0009 Å
α	98.694 ± 0.005°
β	98.987 ± 0.005°
γ	107.194 ± 0.005°
Cell volume	1275.2 ± 0.15 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.1369
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
140120 (current)	2015-07-05	cif/ Updating files of 4123812, 4123813, 4123814, 4123815 Original log message: Adding full bibliography for 4123812--4123815.cif.	4123813.cif
139141	2015-06-13	cif/ Adding structures of 4123813 via cif-deposit CGI script.	4123813.cif