Information card for entry 4029704

Structure parameters

• Formula: C14 H23 N3 O
• Calculated formula: C14 H23 N3 O
• SMILES: O(c1ccc(N=C(NC(C)C)NC(C)C)cc1)C
• Title of publication: Isolation and X-ray characterization of palladium-N complexes in the guanylation of aromatic amines. Mechanistic implications.
• Authors of publication: Grirrane, Abdessamad; Garcia, Hermenegildo; Alvarez, Eleuterio
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2013
• Journal volume: 9
• Pages of publication: 1455 - 1462
• a: 12.9 ± 0.007 Å
• b: 13.63 ± 0.007 Å
• c: 8.531 ± 0.004 Å
• α: 90°
• β: 90.176 ± 0.016°
• γ: 90°
• Cell volume: 1500 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No