Information card for entry 4029701

Structure parameters

• Formula: C28 H46 Cl2 N6 O2 Pd
• Calculated formula: C28 H46 Cl2 N6 O2 Pd
• SMILES: C(=[N]([Pd]([N](=C(NC(C)C)NC(C)C)c1ccc(cc1)OC)(Cl)Cl)c1ccc(cc1)OC)(NC(C)C)NC(C)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: 11.342 ± 0.0005 Å
• b: 18.0868 ± 0.0007 Å
• c: 7.672 ± 0.0003 Å
• α: 90°
• β: 95.47 ± 0.001°
• γ: 90°
• Cell volume: 1566.67 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0271
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No