Information card for entry 7211984

Structure parameters

• Formula: C55 H55 Cl3 N6 O24
• Calculated formula: C55 H55 Cl3 N6 O24
• 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: 13.052 ± 0.014 Å
• b: 14.34 ± 0.015 Å
• c: 16.268 ± 0.017 Å
• α: 102.717 ± 0.015°
• β: 91.783 ± 0.013°
• γ: 107.3 ± 0.013°
• Cell volume: 2820 ± 5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1627
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.2009
• Weighted residual factors for all reflections included in the refinement: 0.25
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No