Information card for entry 7716182

Structure parameters

• Formula: C41 H46 N2
• Calculated formula: C41 H46 N2
• SMILES: n1(c(cc(cc1=Nc1c(cccc1C(C)C)C(C)C)c1ccccc1)c1ccccc1)c1c(cccc1C(C)C)C(C)C
• Title of publication: Zinc amidinate-catalysed cyclization reaction of carbodiimides and alkynes. An insight into the mechanism.
• Authors of publication: Parra-Cadenas, Blanca; Ginés, Carlos; García-Vivó, Daniel; Elorriaga, David; Carrillo-Hermosilla, Fernando
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 24
• Pages of publication: 10050 - 10054
• a: 18.7643 ± 0.0007 Å
• b: 17.8153 ± 0.0007 Å
• c: 20.5885 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6882.6 ± 0.4 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No