Information card for entry 2019735

Structure parameters

• Chemical name: [5,10-Dibromo-15,20-bis(4-methylphenyl)porphyrinato](methanol)zinc(II)
• Formula: C35 H26 Br2 N4 O Zn
• Calculated formula: C35 H25 Br2 N4 O Zn
• SMILES: [Zn]123([n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)Br)cc2)Br)cc3)c1ccc(cc1)C)cc6)c1ccc(cc1)C)OC
• Title of publication: Structural investigation of 5,10-<i>A</i>~2~<i>B</i>~2~-type porphyrins: palladium(II) and zinc(II) complexes of 5,10-dibromo-15,20-bis(4-methylphenyl)porphyrin
• Authors of publication: Senge, Mathias O.; Zawadzka, Monika
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• a: 10.28 ± 0.003 Å
• b: 11.637 ± 0.004 Å
• c: 14.052 ± 0.004 Å
• α: 110.195 ± 0.002°
• β: 95.785 ± 0.002°
• γ: 105.564 ± 0.004°
• Cell volume: 1484.6 ± 0.8 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes