Information card for entry 7116837

Structure parameters

• Formula: C37 H21 N8 Sc
• Calculated formula: C37 H21 N8 Sc
• SMILES: [Sc]1234567(n8c9=Nc%10[n]3c(=Nc3n2c(N=c2[n]1c(N=c8c1c9cccc1)c1ccccc21)c1ccccc31)c1ccccc%101)[cH]1[cH]4[cH]5[cH]6[cH]71
• Title of publication: Metallophthalocyanin-ocenes: scandium phthalocyanines with an eta^5^-bound Cp ring
• Authors of publication: Rachel H. Platel; Thiago Teixeira Tasso; Wen Zhou; Taniyuki Furuyama; Nagao Kobayashi; Daniel B. Leznoff
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 5986
• a: 8.976 ± 0.008 Å
• b: 15.873 ± 0.016 Å
• c: 19.618 ± 0.019 Å
• α: 83.59 ± 0.02°
• β: 86.358 ± 0.019°
• γ: 83.85 ± 0.02°
• Cell volume: 2758 ± 5 ų
• Cell temperature: 149 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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 all reflections: 0.2077
• Residual factor for significantly intense reflections: 0.1083
• Weighted residual factors for significantly intense reflections: 0.281
• Weighted residual factors for all reflections included in the refinement: 0.3203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No