Information card for entry 1100724

Structure parameters

• Formula: C36 H30 N4 O3
• Calculated formula: C36 H30 N4 O3
• SMILES: c1cc(ccn1)C(=O)Nc1ccc2ccccc2c1c1c2ccccc2ccc1NC(=O)c1ccncc1.O1CCCC1
• Title of publication: Self-Assembly of Chiral Coordination Polymers and Macrocycles: A Metal Template Effect on the Polymer-Macrocycle Equilibrium
• Authors of publication: Tara J. Burchell; Richard J. Puddephatt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 3718 - 3730
• a: 9.5809 ± 0.0019 Å
• b: 18.196 ± 0.004 Å
• c: 17.263 ± 0.004 Å
• α: 90°
• β: 105.54 ± 0.03°
• γ: 90°
• Cell volume: 2899.5 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1053
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No