Information card for entry 2240550

Structure parameters

• Common name: Heptakis(2,6-dimethylphenyl isocyanide-κ<i>C</i>)vanadium(I) iodide'
• Chemical name: Heptakis(2,6-dimethylphenylisocyanido-κ<i>C</i>)vanadium(I) iodide
• Formula: C63 H63 I N7 V
• Calculated formula: C63 H63 I N7 V
• SMILES: [I-].[V](C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C
• Title of publication: Crystal structure of heptakis(2,6-dimethylphenyl isocyanide-κ<i>C</i>)vanadium(I) iodide
• Authors of publication: Minyaev, Mikhail E.; Ellis, John E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• Pages of publication: 431 - 434
• a: 22.765 ± 0.002 Å
• b: 22.765 ± 0.002 Å
• c: 22.101 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11454 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes