Information card for entry 7052295

Structure parameters

• Formula: C16 H8 Fe N10 O4
• Calculated formula: C16 H8 Fe N10 O4
• SMILES: [Fe]([OH2])(N=C=C(C(=C(C#N)C#N)C#N)C#N)(N=C=C(C(=C(C#N)C#N)C#N)C#N)([OH2])([OH2])[OH2]
• 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: 5.4044 ± 0.0006 Å
• b: 10.4485 ± 0.0011 Å
• c: 17.4481 ± 0.0019 Å
• α: 90°
• β: 91.73 ± 0.009°
• γ: 90°
• Cell volume: 984.81 ± 0.19 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No