Information card for entry 7205005

Structure parameters

• Common name: none
• Chemical name: trans-9,10-dihydroxy-9,10-bis(p-tert-butylphenyl)-9,10-dihydroanthracene. 4(N,N-dimethylformamide) clathrate
• Formula: C46 H64 N4 O6
• Calculated formula: C46 H64 N4 O6
• SMILES: OC1(c2ccccc2C(c2ccccc12)(O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(C)C
• Title of publication: Inclusion compounds with mixed guests: controlled stoichiometries and kinetics of enclathration
• Authors of publication: Barbour, Leonard J.; Caira, Mino R.; le Roex, Tanya; Nassimbeni, Luigi R.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2002
• Journal issue: 12
• Pages of publication: 1973
• a: 9.0806 ± 0.0003 Å
• b: 8.9414 ± 0.0004 Å
• c: 14.935 ± 0.001 Å
• α: 74.477 ± 0.002°
• β: 88.693 ± 0.002°
• γ: 110.189 ± 0.003°
• Cell volume: 1087.67 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0991
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No