Information card for entry 1516850

Structure parameters

• Formula: C31 H32 N4 Ni
• Calculated formula: C31 H32 N4 Ni
• SMILES: c12cc(C)c(cc1[N]1=C(C=C(N3[Ni]41N2C(=CC(=[N]4CCC3)C)c1ccccc1)C)c1ccccc1)C
• Title of publication: Template synthesis and X-ray crystal structures of 15-membered unsymmetric monobenzotetraazaannulene nickel(II) complexes
• Authors of publication: Eunhee Kim; Hyosun Lee
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 399
• Pages of publication: 62 - 66
• a: 9.5642 ± 0.0007 Å
• b: 12.4445 ± 0.0009 Å
• c: 12.6253 ± 0.001 Å
• α: 104.502 ± 0.001°
• β: 99.804 ± 0.001°
• γ: 111.822 ± 0.001°
• Cell volume: 1291.28 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No