Information card for entry 7211982

Structure parameters

• Formula: C40 H43 N3 O15
• Calculated formula: C40 H43 N3 O15
• SMILES: O(c1c(O)c(OC)cc(c1)C12CC3(CC(c4cc(OC)c(O)c(OC)c4)(CC(C1)C3)C2)c1cc(OC)c(O)c(OC)c1)C.O=N(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1
• 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: 10.0663 ± 0.0011 Å
• b: 19.591 ± 0.002 Å
• c: 19.371 ± 0.002 Å
• α: 90°
• β: 98.623 ± 0.001°
• γ: 90°
• Cell volume: 3777 ± 0.7 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: 0.0733
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No