Crystallography Open Database

Information card for entry 4118518

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Structure parameters

Formula	C67 H68 O4
Calculated formula	C67 H68 O4
SMILES	O(c1c2c3c4c5c6c7c8c4c4c(c9cccc(c%10c7c(c7cccc(Cc%11cccc(c3c(OCCCCCC)c1)c5%11)c67)c(OCCCCCC)cc%10OCCCCCC)c89)cccc24)CCCCCC
Title of publication	Curved Polycyclic Aromatic Molecules That Are π-Isoelectronic to Hexabenzocoronene
Authors of publication	Jiye Luo; Xiaomin Xu; Renxin Mao; Qian Miao
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	13796 - 13803
a	8.9883 ± 0.0008 Å
b	13.3229 ± 0.0012 Å
c	21.141 ± 0.002 Å
α	89.603 ± 0.002°
β	88.668 ± 0.002°
γ	85.344 ± 0.002°
Cell volume	2522.6 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1183
Residual factor for significantly intense reflections	0.078
Weighted residual factors for significantly intense reflections	0.2058
Weighted residual factors for all reflections included in the refinement	0.2416
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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