Crystallography Open Database

Information card for entry 7233688

Preview

Coordinates	7233688.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H24
Calculated formula	C42 H24
SMILES	c12c3c4ccc(cc4c4c1c1c(cc4)c4c(c5c1c1c(c6c5cccc6)ccc(c21)c1c3ccc(c1)C)cccc4)C
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	32.238 ± 0.006 Å
b	20.371 ± 0.004 Å
c	7.4765 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	4910 ± 1.5 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	2
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.0833
Weighted residual factors for all reflections included in the refinement	0.1762
Goodness-of-fit parameter for all reflections included in the refinement	1.261
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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