Information card for entry 7055678

Structure parameters

• Formula: C17 H18 N2
• Calculated formula: C17 H18 N2
• SMILES: N(=C=Nc1c(C)cccc1C)c1c(C)cccc1C
• Title of publication: Metal-free access of bulky N,N′-diarylcarbodiimides and their reduction: bulky N,N′-diarylformamidines
• Authors of publication: Peddarao, Thota; Baishya, Ashim; Barman, Milan Kr.; Kumar, Ajay; Nembenna, Sharanappa
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 9
• Pages of publication: 7627
• a: 8.2782 ± 0.0002 Å
• b: 7.7779 ± 0.0002 Å
• c: 23.1597 ± 0.0006 Å
• α: 90°
• β: 99.957 ± 0.002°
• γ: 90°
• Cell volume: 1468.72 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0814
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1783
• Weighted residual factors for all reflections included in the refinement: 0.2029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No