Information card for entry 7214222

Structure parameters

• Formula: C7 H12 Mn O5
• Calculated formula: C7 H12 Mn O5
• Title of publication: Syntheses, crystal structures and magnetic properties of five new manganese(ii) complexes: influence of the conformation of different alkyl/aryl substituted malonate ligands on the crystal packing
• Authors of publication: Déniz, Mariadel; Hernández-Rodríguez, Irene; Pasán, Jorge; Fabelo, Oscar; Cañadillas-Delgado, Laura; Vallejo, Julia; Julve, Miguel; Lloret, Francesc; Ruiz-Pérez, Catalina
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 13
• Pages of publication: 2766
• a: 7.9692 ± 0.0009 Å
• b: 9.1132 ± 0.0008 Å
• c: 12.9102 ± 0.0011 Å
• α: 90°
• β: 102.204 ± 0.007°
• γ: 90°
• Cell volume: 916.41 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0961
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No