Crystallography Open Database

Information card for entry 7108543

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Structure parameters

Formula	C88 H112 O16
Calculated formula	C88 H112 O16
SMILES	O(c1cc2c(OCC)cc1Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1c(OCC)cc(c(OCC)c1)Cc1cc(OCC)c(cc1OCC)Cc1c(OCC)cc(c(OCC)c1)Cc1c(OCC)cc(c(OCC)c1)Cc1c(OCC)cc(c(OCC)c1)C2)CC
Title of publication	Pillar[n]arenes (n = 8-10) with two cavities: synthesis, structures and complexing properties
Authors of publication	Jun-Li Hou; Xiao-Bo Hu; Zhenxia Chen; Lei Chen; Ling Zhang; Zhan-Ting Li
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	10999
a	11.5582 ± 0.0015 Å
b	23.309 ± 0.003 Å
c	34.534 ± 0.004 Å
α	90°
β	95.489 ± 0.002°
γ	90°
Cell volume	9261 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
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	0.1201
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1651
Weighted residual factors for all reflections included in the refinement	0.1893
Goodness-of-fit parameter for all reflections included in the refinement	0.93
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301853 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure.	7108543.cif
180189	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/85.	7108543.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7108543.cif
68096	2012-10-17	cif/ Adding structures of 7108543, 7108544, 7108545 via cif-deposit CGI script.	7108543.cif