Information card for entry 7052298

Structure parameters

• Formula: C10 H2 N8
• Calculated formula: C10 H2 N8
• SMILES: c1(c(c(C#N)n2c(c(c(C#N)n2)C#N)n1)C#N)N
• Title of publication: Syntheses, structural characterisation and magnetic properties of Fe(<small>II</small>) and Mn(<small>II</small>) compounds with the pentacyanopropenido ligand; structural characterisation of a substituted pyrazolo[1,5-<i>a</i>]pyrimidine
• Authors of publication: Emeric Lefebvre; Françoise Conan; Nathalie Cosquer; Jean-Michel Kerbaol; Mathieu Marchivie; Jean Sala-Pala; Marek M. Kubicki; Estelle Vigier; Carlos J. Gomez Garcia
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 8
• Pages of publication: 1197
• a: 8.8515 ± 0.0019 Å
• b: 6.5515 ± 0.0018 Å
• c: 19.107 ± 0.005 Å
• α: 90°
• β: 96.48 ± 0.02°
• γ: 90°
• Cell volume: 1100.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0677
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No