Information card for entry 4343989

Structure parameters

• Formula: C38 H32 N6
• Calculated formula: C38 H32 N6
• SMILES: C(#CC(Cc1ccccn1)(Cc1ncccc1)c1ncccc1)C(c1ncccc1)(Cc1ccccn1)Cc1ncccc1
• Title of publication: Versatile Coordination Mode of a New Pyridine-Based Ditopic Ligand with Transition Metals: From Regular Pyridine to Alkyne and Alkenyl Bindings and Indolizinium Formation.
• Authors of publication: Kumar, Sushil; Mandon, Dominique
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 15
• Pages of publication: 7481 - 7491
• a: 14.1597 ± 0.001 Å
• b: 12.692 ± 0.0009 Å
• c: 16.8149 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3021.9 ± 0.4 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1219
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No