Information card for entry 1516851

Structure parameters

• Formula: C29 H27 N5 Ni O2
• Calculated formula: C29 H27 N5 Ni O2
• SMILES: [Ni]123N4c5c(N1C(=CC(=[N]3CCC[N]2=C(C=C4c1ccccc1)C)C)c1ccccc1)cc(N(=O)=O)cc5
• 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: 10.2389 ± 0.0006 Å
• b: 11.0827 ± 0.0006 Å
• c: 12.345 ± 0.0007 Å
• α: 74.284 ± 0.001°
• β: 67.297 ± 0.001°
• γ: 79.33 ± 0.001°
• Cell volume: 1238.86 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No