Information card for entry 7056451

Structure parameters

• Formula: C40 H44 N4
• Calculated formula: C40 H44 N4
• SMILES: c1c2ccc(C=NC(c3cccc(C(C)(C)N=Cc4ccc(C=NC(c5cccc(C(C)(C)N=C2)c5)(C)C)cc4)c3)(C)C)c1
• Title of publication: Exploring Gem-Dimethyl Effect in the Formation of Imine-Based Macrocycles and Cages
• Authors of publication: Madhu, Suresh; Rashmi, E.; Gonnade, Rajesh G.; Sanjayan, G. J.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 17
• Pages of publication: 8721 - 8724
• a: 8.8258 ± 0.0002 Å
• b: 6.0141 ± 0.0002 Å
• c: 30.3167 ± 0.0008 Å
• α: 90°
• β: 96.386 ± 0.001°
• γ: 90°
• Cell volume: 1599.2 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0562
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No