Crystallography Open Database

Information card for entry 7111552

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Structure parameters

Formula	C74 H80 Cl8 O8
Calculated formula	C74 H80 Cl8 O8
SMILES	C(C)(C)(C)c1cc2c(c(c1)Cc1c(OC)c3c(C4c5ccc(Cc6cc(C(C)(C)C)cc(c6O)Cc6c(OC)c7c(C8c9ccc(C2)c(OC)c9C7c2c8cccc2)cc6)c(OC)c5C3c2c4cccc2)cc1)O.OC.C(Cl)Cl.ClCCl.OC.C(Cl)Cl.C(Cl)Cl
Title of publication	Triptycene-derived calix[6]arenes: synthesis, structure and tubular assemblies in the solid state
Authors of publication	Tian, Xiao-Hong; Hao, Xiang; Liang, Tong-Ling; Chen, Chuan-Feng
Journal of publication	Chemical Communications
Year of publication	2009
Journal issue	44
Pages of publication	6771 - 6773
a	7.4028 ± 0.0015 Å
b	15.554 ± 0.003 Å
c	16.174 ± 0.003 Å
α	78.87 ± 0.03°
β	81.79 ± 0.03°
γ	82.09 ± 0.03°
Cell volume	1796.9 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1246
Residual factor for significantly intense reflections	0.1194
Weighted residual factors for significantly intense reflections	0.3905
Weighted residual factors for all reflections included in the refinement	0.3979
Goodness-of-fit parameter for all reflections included in the refinement	1.809
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7111552.cif
180229	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/15.	7111552.cif
96658	2014-01-29	cif/ Adding structures of 7111551, 7111552 via cif-deposit CGI script.	7111552.cif