Crystallography Open Database

Information card for entry 4033391

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Structure parameters

Formula	C48 H58 I N11 O6
Calculated formula	C48 H58 I N11 O6
SMILES	O=C(N1c2ccc(Oc3nnc(Oc4ccc(N(C(=O)C)c5ccc(Oc6nnc(Oc7ccc1cc7)nn6)cc5)cc4)nn3)cc2)C.[N+](CCCC)(CCCC)(CCCC)CCCC.[I-]
Title of publication	Synthesis, Structure, and Properties of Corona[6]arenes and Their Assembly with Anions in the Crystalline State.
Authors of publication	Zhao, Meng-Yao; Wang, De-Xian; Wang, Mei-Xiang
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	3
Pages of publication	1502 - 1509
a	11.4107 ± 0.0002 Å
b	25.3076 ± 0.0005 Å
c	16.8452 ± 0.0002 Å
α	90°
β	91.88 ± 0.001°
γ	90°
Cell volume	4861.9 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.0956
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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