Information card for entry 7055013

Structure parameters

• Formula: C38 H46 N6
• Calculated formula: C38 H46 N6
• SMILES: C(=N\c1c(C)cccc1C)(/N1CCN(C(=N\c2c(C)cccc2C)\Nc2c(C)cccc2C)CC1)Nc1c(C)cccc1C
• Title of publication: Catalyst free C‒N bond formation by the reaction of amines with diimides: Bulky guanidines
• Authors of publication: Baishya, Ashim; Peddarao, Thota; Barman, Milan Kumar; Nembenna, Sharanappa
• Journal of publication: New J. Chem.
• Year of publication: 2015
• a: 18.0078 ± 0.0007 Å
• b: 13.9272 ± 0.0007 Å
• c: 15.5355 ± 0.0007 Å
• α: 90°
• β: 113.869 ± 0.004°
• γ: 90°
• Cell volume: 3563 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No