Information card for entry 4331172

Structure parameters

• Formula: C38 H32 N4 Ni
• Calculated formula: C38 H32 N4 Ni
• SMILES: C1(=c2ccc3=Cc4ccc5=C(c6ccc7n6[Ni](n23)([n]45)[n]2c1ccc2=C7)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Free Base and Metal Complexes of 5,15-Diaza-10,20-dimesitylporphyrins: Synthesis, Structures, Optical and Electrochemical Properties, and Aromaticities
• Authors of publication: Yoshihiro Matano; Tarou Shibano; Haruyuki Nakano; Yoshifumi Kimura; Hiroshi Imahori
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12879 - 12890
• a: 13.345 ± 0.003 Å
• b: 13.79 ± 0.003 Å
• c: 8.1213 ± 0.0016 Å
• α: 90°
• β: 101.114 ± 0.002°
• γ: 90°
• Cell volume: 1466.5 ± 0.5 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No