Crystallography Open Database

Information card for entry 1556399

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Structure parameters

Formula	C67 H57 Cl15 O8
Calculated formula	C67 H57 Cl15 O8
SMILES	ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O(c1c2Cc3cc(Cc4c(OC)c5c(cc4)C4c6c(c(OC)c(Cc7cc(c(O)c(C)c7O)Cc7c(OC)c8C9c1c(cc2)C(c1c9cccc1)c8cc7)cc6)C5c1ccccc41)c(O)c(c3O)C)C
Title of publication	Triptycene-derived calix[6]arene analogues: synthesis, structure and complexation with paraquat derivatives
Authors of publication	Xia, Yu-Xiang; Xie, Tao; Han, Ying; Chen, Chuan-Feng
Journal of publication	Organic Chemistry Frontiers
Year of publication	2014
Journal volume	1
Journal issue	2
Pages of publication	140
a	21.999 ± 0.004 Å
b	19.134 ± 0.004 Å
c	33.115 ± 0.007 Å
α	90°
β	98.09 ± 0.03°
γ	90°
Cell volume	13800 ± 5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1855
Residual factor for significantly intense reflections	0.1658
Weighted residual factors for significantly intense reflections	0.3414
Weighted residual factors for all reflections included in the refinement	0.3536
Goodness-of-fit parameter for all reflections included in the refinement	1.303
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1556399.cif
244433	2019-11-28	cif/ Adding structures of 1556395, 1556396, 1556397, 1556398, 1556399 via cif-deposit CGI script.	1556399.cif