Crystallography Open Database

Information card for entry 4023300

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Structure parameters

Formula	C51 H48 N6 O12
Calculated formula	C51 H48 N6 O12
SMILES	O=C1Nc2cc(cc(NC(=O)c3cccc(C(=O)Nc4cc(cc(NC(=O)c5cccc(C(=O)Nc6cc(cc(NC(=O)c7cccc1c7OC)c6OC)C)c5OC)c4OC)C)c3OC)c2OC)C
Title of publication	Hydrogen-Bonded Aryl Amide Macrocycles: Synthesis, Single-Crystal Structures, and Stacking Interactions with Fullerenes and Coronene
Authors of publication	Yuan-Yuan Zhu; Chuang Li; Guang-Yu Li; Xi-Kui Jiang; Zhan-Ting Li
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	1745 - 1751
a	8.299 ± 0.005 Å
b	17.925 ± 0.01 Å
c	18.125 ± 0.01 Å
α	60.759 ± 0.01°
β	85.196 ± 0.012°
γ	87.987 ± 0.011°
Cell volume	2344 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.2208
Residual factor for significantly intense reflections	0.0811
Weighted residual factors for significantly intense reflections	0.1821
Weighted residual factors for all reflections included in the refinement	0.2723
Goodness-of-fit parameter for all reflections included in the refinement	0.838
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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