Information card for entry 4088896

Structure parameters

• Formula: C72 H98 N6
• Calculated formula: C72 H98 N6
• SMILES: N1=C([C@@H]2[C@@H]([C@H](/C1=C(/Nc1c(cccc1C(C)C)C(C)C)C)[C@H]1C(=N/C([C@@H]2[C@@H]1CC=C)=C(\Nc1c(cccc1C(C)C)C(C)C)C)C(=N\c1c(cccc1C(C)C)C(C)C)\C)CC=C)/C(=N/c1c(cccc1C(C)C)C(C)C)C
• Title of publication: Oxygen-Induced Dimerization of Alkyl-Manganese(II) 2,6-Bisiminopyridine Complexes: Selective Synthesis of a New Ditopic NNN-Pincer Ligand
• Authors of publication: Sandoval, John J.; Melero, Cristóbal; Palma, Pilar; Álvarez, Eleuterio; Rodríguez-Delgado, Antonio; Cámpora, Juan
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 19
• Pages of publication: 3336
• a: 13.1609 ± 0.0007 Å
• b: 14.6512 ± 0.0008 Å
• c: 19.2049 ± 0.0012 Å
• α: 109.32 ± 0.002°
• β: 107.385 ± 0.002°
• γ: 91.274 ± 0.002°
• Cell volume: 3304.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1606
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.1942
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No