Information card for entry 4123322

Structure parameters

• Formula: C67 H60 Cr O3
• Calculated formula: C67 H60 Cr O3
• SMILES: [Cr]12345(C#[O])(C#[O])(C#[O])[c]67[cH]1[cH]2[c]3([cH]4[cH]56)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc7cc1.CCCCC.CCCCC
• Title of publication: η(6)-Cycloparaphenylene Transition Metal Complexes: Synthesis, Structure, Photophysical Properties, and Application to the Selective Monofunctionalization of Cycloparaphenylenes.
• Authors of publication: Kubota, Natsumi; Segawa, Yasutomo; Itami, Kenichiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 3
• Pages of publication: 1356 - 1361
• a: 13.372 ± 0.003 Å
• b: 29.829 ± 0.008 Å
• c: 26.681 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10642 ± 5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1622
• Residual factor for significantly intense reflections: 0.1343
• Weighted residual factors for significantly intense reflections: 0.3042
• Weighted residual factors for all reflections included in the refinement: 0.3221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.271
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No