Crystallography Open Database

Information card for entry 1545961

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Structure parameters

Formula	C60 H48 Cl6 N6 O6
Calculated formula	C60 H48 Cl6 N6 O6
SMILES	ClCCl.ClCCl.ClCCl.O1c2nnc(Oc3ccc(cc3)c3ccc(Oc4nnc(Oc5ccc(c6ccc(Oc7nnc(Oc8ccc(cc8)c8ccc1cc8)c1c7CCC1)cc6)cc5)c1c4CCC1)cc3)c1c2CCC1
Title of publication	O6-Corona[6]arenes with Expanded Cavities for Specific Complexation with C70.
Authors of publication	Lu, Yao; Fu, Zhan-Da; Guo, Qing-Hui; Wang, Mei-Xiang
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	7
Pages of publication	1590 - 1593
a	11.034 ± 0.004 Å
b	13.836 ± 0.005 Å
c	19.748 ± 0.007 Å
α	105.366 ± 0.005°
β	101.194 ± 0.005°
γ	101.131 ± 0.003°
Cell volume	2754.9 ± 1.7 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1233
Residual factor for significantly intense reflections	0.0876
Weighted residual factors for significantly intense reflections	0.1873
Weighted residual factors for all reflections included in the refinement	0.2046
Goodness-of-fit parameter for all reflections included in the refinement	1.138
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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