Crystallography Open Database

Information card for entry 7115094

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Structure parameters

Common name	00229
Formula	C116 H122 Cu O6
Calculated formula	C116 H122 Cu O6
SMILES	C(=O)(c1c(cc(cc1Cc1c(cccc1c1c(cccc1C)C)c1c(cccc1C)C)C(C)(C)C)Cc1c(cccc1c1c(cccc1C)C)c1c(cccc1C)C)O[Cu]([OH]C)(OC(=O)c1c(cc(cc1Cc1c(cccc1c1c(cccc1C)C)c1c(cccc1C)C)C(C)(C)C)Cc1c(cccc1c1c(cccc1C)C)c1c(cccc1C)C)[OH]C
Title of publication	Metal ion complexation by a new, highly sterically hindered, bowl-shaped carboxylate ligand
Authors of publication	Chavez, Ferman A.; Que Jr., Lawrence; Tolman, William B.
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	1
Pages of publication	111
a	15.2154 ± 0.0007 Å
b	11.1085 ± 0.0005 Å
c	27.7956 ± 0.0012 Å
α	90°
β	97.97 ± 0.001°
γ	90°
Cell volume	4652.6 ± 0.4 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0901
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1621
Weighted residual factors for all reflections included in the refinement	0.1795
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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