Information card for entry 2203969

Structure parameters

• Formula: C96 H66 N6 Zn
• Calculated formula: C96 H66 N6 Zn
• SMILES: [Zn]123([N]4C5=C(C6N3C(C(=C3[N]2=C(C(=C2N1C(=C(C=4C(=C5c1ccccc1)c1ccccc1)c1ccccc1)C(=C2c1ccccc1)c1ccccc1)c1ccccc1)C(=C3c1ccccc1)c1ccccc1)c1ccccc1)=C(C=6c1ccccc1)c1ccccc1)c1ccccc1)[N]#CC.N#CC
• Title of publication: (Acetonitrile-κ<i>N</i>)(2,3,5,7,8,10,12,13,15,17,18,20-dodecaphenylporphyrinato-κ^4^<i>N</i>)zinc(II) acetonitrile solvate
• Authors of publication: Kojima, Takahiko; Harada, Ryosuke
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: m1097 - m1099
• a: 11.4472 ± 0.0007 Å
• b: 18.136 ± 0.002 Å
• c: 19.063 ± 0.002 Å
• α: 117.072 ± 0.003°
• β: 96.767 ± 0.002°
• γ: 91.495 ± 0.003°
• Cell volume: 3485.2 ± 0.6 ų
• Cell temperature: 183.1 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 significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No