Information card for entry 7056455

Structure parameters

• Formula: C57 H64.5 N7.5
• Calculated formula: C56 H63 N7
• SMILES: N1=Cc2cc3cc(c2)C=NC(C)(C)c2cc(ccc2)C(N=Cc2cc(cc(c2)C=NC(c2cccc(C1(C)C)c2)(C)C)C=NC(c1cccc(C(N=C3)(C)C)c1)(C)C)(C)C.CC#N
• 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: 16.593 ± 0.002 Å
• b: 17.657 ± 0.002 Å
• c: 17.872 ± 0.003 Å
• α: 102.17 ± 0.005°
• β: 92.478 ± 0.007°
• γ: 98.25 ± 0.004°
• Cell volume: 5050.9 ± 1.2 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: 0.0519
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No