Information card for entry 2207900

Structure parameters

• Chemical name: Bis(1-methyl-5-[3-(1-methyl-1H-tetrazolo[5,1-a]isoindol-5-yl)allylidene]-5H- tetrazolo[5,1-a]isoindol-1-ium) tetracyanonickel(II)
• Formula: C46 H34 N20 Ni
• Calculated formula: C46 H34 N20 Ni
• SMILES: c12n(nnn2c(c2c1cccc2)/C=C/C=C1n2nn[n+](c2c2c1cccc2)C)C.[Ni](C#N)(C#N)(C#N)C#N.c12c3ccccc3C(=C/C=C/c3n4nnn(c4c4c3cccc4)C)n2nn[n+]1C
• Title of publication: Bis{1-methyl-5-[3-(1-methyl-1<i>H</i>-tetrazolo[5,1-<i>a</i>]isoindol-5-yl)allylidene]-5<i>H</i>-tetrazolo[5,1-<i>a</i>]isoindol-1-ium} tetracyanonickelate(II)
• Authors of publication: Zoya V. Voitenko; Tatyana V. Yegorova; Igor V. Zatovsky; J. Jaud; J. G. Wolf
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: m103 - m105
• a: 16.296 ± 0.002 Å
• b: 7.5708 ± 0.0007 Å
• c: 18.537 ± 0.003 Å
• α: 90°
• β: 115.42 ± 0.02°
• γ: 90°
• Cell volume: 2065.6 ± 0.6 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.327
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes