Information card for entry 7101960

Structure parameters

• Formula: C62 H72 N8 O4 Zn2
• Calculated formula: C62 H72 N8 O4 Zn2
• SMILES: [Zn]123n4cc(c(c4C=C4[N]1=C(C(=C4C)C)CC1=[N]4[Zn]5(n6c(C=C4C(=C1C)C)c(c(c6[C@@H](C)C(=O)OC)C)C)n1cc(c(c1C=C1[N]5=C(C(=C1C)C)CC1=[N]2C(C(=C1C)C)=Cc1n3c(c(c1C)C)[C@@H](C)C(=O)OC)C)C)C)C.[Zn]123n4cc(c(c4C=C4[N]1=C(C(=C4C)C)CC1=[N]4[Zn]5(n6c(C=C4C(=C1C)C)c(c(c6[C@H](C)C(=O)OC)C)C)n1cc(c(c1C=C1[N]5=C(C(=C1C)C)CC1=[N]2C(C(=C1C)C)=Cc1n3c(c(c1C)C)[C@H](C)C(=O)OC)C)C)C)C
• Title of publication: b-Bilene to a,c-biladiene transformation during syntheses of isoporphyrins and porphyrins.
• Authors of publication: Mwakwari, Celinah; Fronczek, Frank R; Smith, Kevin M
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 22
• Pages of publication: 2258 - 2260
• a: 12.393 ± 0.003 Å
• b: 14.837 ± 0.003 Å
• c: 16.417 ± 0.004 Å
• α: 79.587 ± 0.008°
• β: 75.834 ± 0.008°
• γ: 76.55 ± 0.009°
• Cell volume: 2822 ± 1.1 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.113
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.205
• Weighted residual factors for all reflections included in the refinement: 0.217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No