Information card for entry 7211981

Structure parameters

• Formula: C36 H42 Cl6 O9
• Calculated formula: C36 H42 Cl6 O9
• 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: 9.8585 ± 0.0006 Å
• b: 14.0448 ± 0.0008 Å
• c: 28.6911 ± 0.0017 Å
• α: 90°
• β: 99.005 ± 0.001°
• γ: 90°
• Cell volume: 3923.6 ± 0.4 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: 0.0927
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.2495
• Weighted residual factors for all reflections included in the refinement: 0.2585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No