Crystallography Open Database

Information card for entry 7228805

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Structure parameters

Formula	C66 H71 I4 N O8
Calculated formula	C66 H71 I4 N O8
SMILES	c12c3c(c4c(c1)C(c1c(c(c5c(c1)C(c1c(c(c6c(c1)C(c1c(c(c(c(c1)C2CCCCCC)OCO3)C#CI)OCO6)CCCCCC)C#CI)OCO5)CCCCCC)C#CI)OCO4)CCCCCC)C#CI.C(#N)C
Title of publication	Halogen-Bonded Solvates of Tetrahaloethynyl Cavitands
Authors of publication	Turunen, Lotta; Pan, Fangfang; Beyeh, Ngong Kodiah; Cetina, Mario; Trant, John; Ras, Robin H.A.; Rissanen, Kari
Journal of publication	CrystEngComm
Year of publication	2017
a	14.222 ± 0.0002 Å
b	24.9361 ± 0.0003 Å
c	18.1166 ± 0.0003 Å
α	90°
β	98.6494 ± 0.0016°
γ	90°
Cell volume	6351.82 ± 0.16 Å³
Cell temperature	123 ± 0.1 K
Ambient diffraction temperature	123 ± 0.1 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	0.0677
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1329
Weighted residual factors for all reflections included in the refinement	0.1462
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7228805.cif
199418	2017-08-01	cif/ Adding structures of 7228802, 7228803, 7228804, 7228805, 7228806, 7228807, 7228808 via cif-deposit CGI script.	7228805.cif