Information card for entry 4348620

Structure parameters

• Formula: C15 H12 N8
• Calculated formula: C15 H12 N8
• SMILES: n1(cc(nn1)c1ncccc1)Cn1nnc(c2ncccc2)c1
• Title of publication: Heterometallic [MnPtn(L)2n](x+) Macrocycles from Dichloromethane-Derived Bis-2-pyridyl-1,2,3-triazole Ligands.
• Authors of publication: Preston, Dan; Tucker, Robert A. J.; Garden, Anna L.; Crowley, James D.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 17
• Pages of publication: 8928 - 8934
• a: 28.6281 ± 0.001 Å
• b: 4.218 ± 0.0001 Å
• c: 24.0685 ± 0.001 Å
• α: 90°
• β: 108.352 ± 0.004°
• γ: 90°
• Cell volume: 2758.53 ± 0.18 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.361
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No