Crystallography Open Database

Information card for entry 7233687

Preview

Coordinates	7233687.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H18 Cl2
Calculated formula	C40 H18 Cl2
Title of publication	Substituent effect on the crystal packing and electronic coupling of tetrabenzocoronenes: a structure-property correlation
Authors of publication	Chi-Hsien Kuo; Ding-Chi Huang; Wei-Tao Peng; Kenta Goto; Ito Chao; Yu-Tai Tao
Journal of publication	Journal of Materials Chemistry C
Year of publication	2014
Journal volume	2
Pages of publication	3928 - 3935
a	22.635 ± 0.005 Å
b	3.8175 ± 0.0007 Å
c	28.706 ± 0.006 Å
α	90°
β	97.446 ± 0.011°
γ	90°
Cell volume	2459.5 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.3834
Residual factor for significantly intense reflections	0.1204
Weighted residual factors for significantly intense reflections	0.2639
Weighted residual factors for all reflections included in the refinement	0.4332
Goodness-of-fit parameter for all reflections included in the refinement	0.959
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7233687.html