Information card for entry 4331168

Structure parameters

• Formula: C36 H30 Br4 N4 Zn
• Calculated formula: C36 H30 Br4 N4 Zn
• SMILES: Brc1n2[Zn]3([n]4c(=C(c2cc1)c1c(cc(cc1C)C)C)ccc4Br)[n]1c(Br)ccc1=C(c1n3c(Br)cc1)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: 11.116 ± 0.005 Å
• b: 11.382 ± 0.005 Å
• c: 27.793 ± 0.013 Å
• α: 90°
• β: 94.543 ± 0.008°
• γ: 90°
• Cell volume: 3505 ± 3 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1784
• Weighted residual factors for all reflections included in the refinement: 0.1932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No