Information card for entry 4025051

Structure parameters

• Formula: C82 H77 N9 O30
• Calculated formula: C82 H77 N9 O30
• 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: 14.371 ± 0.003 Å
• b: 33.097 ± 0.006 Å
• c: 16.454 ± 0.003 Å
• α: 90°
• β: 98.486 ± 0.002°
• γ: 90°
• Cell volume: 7740 ± 2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1314
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1848
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No