Information card for entry 2007248

Structure parameters

• Formula: C40 H20 I2 N10 Zr
• Calculated formula: C40 H20 I2 N10 Zr
• SMILES: [Zr]123(I)(I)([n]4c5nc6[n]2c(nc2n1c(nc1[n]3c(nc4c4c5cccc4)c4c1cccc4)c1ccccc21)c1ccccc61)[N]#Cc1ccccc1C#N
• Title of publication: (1,2-Benzenedicarbonitrile-κ<i>N</i>)diiodo(phthalocyaninato-κ^4^<i>N</i>)zirconium(IV)
• Authors of publication: Kubiak, Ryszard; Ejsmont, Krzysztof
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 572 - 574
• a: 9.965 ± 0.002 Å
• b: 21.188 ± 0.004 Å
• c: 16.792 ± 0.003 Å
• α: 90°
• β: 93.1 ± 0.03°
• γ: 90°
• Cell volume: 3540.2 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1228
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.0741
• Goodness-of-fit parameter for all reflections: 1.018
• Goodness-of-fit parameter for significantly intense reflections: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No