Information card for entry 7211983

Structure parameters

• Formula: C46 H52 Cl12 O12
• Calculated formula: C46 H52 Cl12 O12
• Title of publication: Hydrogen-bonded networks formed from tri- and tetra-substituted adamantanes bearing dimethoxyphenol moieties and their 1,3,5-trinitrobenzene complexes via charge-transfer interactions
• Authors of publication: Tominaga, Masahide; Katagiri, Kosuke; Azumaya, Isao
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 1164
• a: 31.279 ± 0.003 Å
• b: 10.6127 ± 0.001 Å
• c: 22.276 ± 0.004 Å
• α: 90°
• β: 132.356 ± 0.001°
• γ: 90°
• Cell volume: 5464.4 ± 1.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No