Crystallography Open Database

Information card for entry 1546208

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Structure parameters

Formula	C66 H70 I2 N36 O16
Calculated formula	C66 H70 I2 N36 O16
SMILES	[I-].[I-].O=C1N2C3N4C(=O)N5C3N1CN1C(=O)N3C6N(C(=O)N(C5)C16)CN1C(=O)N5C6N(C(=O)N(C3)C16)CN1C(=O)N3C6N(C(=O)N(C5)C16)CN1C(=O)N5C6N(C(=O)N(C3)C16)CN1C(=O)N3C6N(C(=O)N(C5)C16)CN1C(=O)N5C6N(C(=O)N(C3)C16)CN1C(=O)N(C3N(C(=O)N(C5)C13)C4)C2.n1(C)c[n+](cc1)CC12C3C4C2C2C1C3C42C[n+]1cn(C)cc1
Title of publication	Cubane Arrives on the Cucurbituril Scene.
Authors of publication	Jelínková, Kristýna; Surmová, Heda; Matelová, Alena; Rouchal, Michal; Prucková, Zdeňka; Dastychová, Lenka; Nečas, Marek; Vícha, Robert
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	10
Pages of publication	2698 - 2701
a	28.8798 ± 0.0002 Å
b	28.8798 ± 0.0002 Å
c	25.2097 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	18209 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.0935
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
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.	1546208.cif
197353	2017-06-05	cif/ Adding structures of 1546208 via cif-deposit CGI script.	1546208.cif