Information card for entry 4025054

Structure parameters

• Formula: C66 H70 Cl6 O12
• Calculated formula: C66 H70 Cl6 O12
• Title of publication: Construction and Charge-Transfer Complexation of Adamantane-Based Macrocycles and a Cage with Aromatic Ring Moieties
• Authors of publication: Masahide Tominaga; Hyuma Masu; Isao Azumaya
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 8754 - 8760
• a: 10.7454 ± 0.0012 Å
• b: 11.3338 ± 0.0013 Å
• c: 14.0895 ± 0.0016 Å
• α: 66.501 ± 0.001°
• β: 78.233 ± 0.001°
• γ: 87.074 ± 0.001°
• Cell volume: 1539.7 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1855
• Weighted residual factors for all reflections included in the refinement: 0.207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No