Crystallography Open Database

Information card for entry 1543496

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Structure parameters

Formula	C58 H56 O20
Calculated formula	C58 H56 O20
SMILES	O1c2ccc(Oc3c(cc(Oc4ccc(Oc5c(cc(Oc6ccc(Oc7cc(c1cc7C(=O)OCC)C(=O)OCC)cc6)c(c5)C(=O)OCC)C(=O)OCC)cc4)c(c3)C(=O)OCC)C(=O)OCC)cc2.O=C(OCC)C
Title of publication	Functionalized O6-Corona[6]arenes: Synthesis, Structure, and Fullerene Complexation Property.
Authors of publication	Ren, Wen-Sheng; Zhao, Liang; Wang, Mei-Xiang
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	13
Pages of publication	3126 - 3129
a	7.7437 ± 0.0016 Å
b	24.157 ± 0.005 Å
c	14.585 ± 0.003 Å
α	90°
β	91.656 ± 0.004°
γ	90°
Cell volume	2727.2 ± 1 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	3
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0923
Residual factor for significantly intense reflections	0.0793
Weighted residual factors for significantly intense reflections	0.1723
Weighted residual factors for all reflections included in the refinement	0.1833
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543496.cif
184950	2016-08-05	cif/ Updating files of 1543496 Original log message: Adding full bibliography for 1543496.cif.	1543496.cif
183825	2016-06-22	cif/ Adding structures of 1543496 via cif-deposit CGI script.	1543496.cif