Information card for entry 4025053

Structure parameters

• Formula: C96 H102 O18
• Calculated formula: C96 H102 O18
• 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: 11.4996 ± 0.0007 Å
• b: 54.937 ± 0.003 Å
• c: 12.8226 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8100.7 ± 0.8 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No