Information card for entry 2226609

Structure parameters

• Chemical name: (5,15-Dianthracen-9-yl-10,20-dihexylporphyrinato)nickel(II)
• Formula: C60 H52 N4 Ni
• Calculated formula: C60 H52 N4 Ni
• SMILES: c12=C(c3ccc4C(=c5ccc6C(=c7ccc8=C(c(cc1)[n]2[Ni]([n]56)(n78)n34)CCCCCC)c1c2ccccc2cc2ccccc12)CCCCCC)c1c2ccccc2cc2ccccc12
• Title of publication: (5,15-Dianthracen-9-yl-10,20-dihexylporphyrinato)nickel(II): a planar nickel(II) porphyrin
• Authors of publication: Senge, Mathias O.; Davis, Mia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: m790
• a: 7.797 ± 0.003 Å
• b: 9.387 ± 0.003 Å
• c: 15.285 ± 0.005 Å
• α: 97.246 ± 0.006°
• β: 91.222 ± 0.004°
• γ: 91.402 ± 0.006°
• Cell volume: 1109.1 ± 0.7 ų
• Cell temperature: 118 ± 2 K
• Ambient diffraction temperature: 118 ± 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: 0.0476
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes