Information card for entry 7056454

Structure parameters

• Formula: C90 H84 N6
• Calculated formula: C90 H84 N6
• SMILES: c12cc3cc(c1)C=Nc1ccc(cc1)C(C)(C)c1cccc(c1)C(C)(C)c1ccc(cc1)N=Cc1cc(cc(C=Nc4ccc(C(c5cccc(C(c6ccc(cc6)N=C2)(C)C)c5)(C)C)cc4)c1)C=Nc1ccc(cc1)C(C)(C)c1cccc(c1)C(C)(C)c1ccc(cc1)N=C3
• 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: 9.966 ± 0.0005 Å
• b: 20.4442 ± 0.0012 Å
• c: 21.3571 ± 0.0012 Å
• α: 109.652 ± 0.003°
• β: 100.622 ± 0.003°
• γ: 98.052 ± 0.003°
• Cell volume: 3930.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1935
• Weighted residual factors for all reflections included in the refinement: 0.2142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No