Crystallography Open Database

Information card for entry 1507676

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Structure parameters

Formula	C94 H65 Cl16 O8
Calculated formula	C86 H66 O8
SMILES	c12c3c(c(cc1c1c4c(cc(c1)c1c(cc(cc1C)C)C)c1c5c(cc(c1)c1c(cc(cc1C)C)C)c1c6c(c(c(c1)OC(=O)C)OC(=O)C)c1c7c(cc(c1)c1c(cc(cc1C)C)C)c1c(c3cc(c1)c1c(cc(cc1C)C)C)c1c2c4c5c6c71)OC(=O)C)OC(=O)C
Title of publication	Synthesis of oxygen-substituted hexa-peri-hexabenzocoronenes through Ir-catalyzed direct borylation.
Authors of publication	Yamaguchi, Ryuichi; Hiroto, Satoru; Shinokubo, Hiroshi
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	10
Pages of publication	2472 - 2475
a	14.851 ± 0.005 Å
b	16.799 ± 0.006 Å
c	17.678 ± 0.006 Å
α	68.827 ± 0.007°
β	84.94 ± 0.008°
γ	80.653 ± 0.007°
Cell volume	4056 ± 2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.1448
Residual factor for significantly intense reflections	0.1005
Weighted residual factors for significantly intense reflections	0.2798
Weighted residual factors for all reflections included in the refinement	0.3037
Goodness-of-fit parameter for all reflections included in the refinement	0.966
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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