Information card for entry 4504514

Structure parameters

• Formula: C43 H44 N4 O7
• Calculated formula: C43 H44 N4 O7
• SMILES: Oc1cc(C(c2ccccc2O)c2ccccc2O)cc(O)c1O.n1ccc(CCc2ccncc2)cc1.n1ccc(CCc2ccncc2)cc1.O.O
• Title of publication: Self-Assembly of Pentaphenol Adducts: Formation of 3D Network and Ladder-type Supramolecular Structures in the Solid State
• Authors of publication: Jayaraman, Akhila; Balasubramaniam, Venkataramanan; Valiyaveettil, Suresh
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 636
• a: 9.365 ± 0.003 Å
• b: 10.982 ± 0.004 Å
• c: 20.548 ± 0.007 Å
• α: 95.303 ± 0.007°
• β: 100.593 ± 0.007°
• γ: 111.273 ± 0.007°
• Cell volume: 1906.3 ± 1.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.1329
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1629
• Weighted residual factors for all reflections included in the refinement: 0.1903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No