Information card for entry 7052296

Structure parameters

• Formula: C16 H8 Mn N10 O4
• Calculated formula: C16 H8 Mn N10 O4
• SMILES: [Mn]([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: 5.4059 ± 0.0002 Å
• b: 10.5483 ± 0.0003 Å
• c: 17.5513 ± 0.0007 Å
• α: 90°
• β: 91.522 ± 0.002°
• γ: 90°
• Cell volume: 1000.48 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0643
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No