Information card for entry 1549442

Structure parameters

• Common name: Compound X
• Formula: C22 H26 Mn N4 O8
• Calculated formula: C22 H26 Mn N4 O8
• SMILES: [Mn]123(ON(=[O]1)=O)([OH2])([O]=C(O2)c1cnccc1)[n]1c(ccc2ccc4c(c12)[n]3c(cc4)C)C.OCC.O
• Title of publication: XRD structure of two heptacoordinated Mn(II) complexes containing 2,9-dimethyl-1,10-phenanthroline (phen), nitrato and nicotinato bidentate anions: [Mn(phen)(nicot)(NO3)(H2O)]·EtOH·H2O and [Mn(phen)(NO3)2(H2O)]
• Authors of publication: El-Azzouzi, Nabila; Hueso-Ureña, Francisco; Illán-Cabeza, Nuria A.; Moreno-Carretero, Miguel N.
• Journal of publication: Polyhedron
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 5
• Pages of publication: 1405
• a: 16.5442 ± 0.0006 Å
• b: 9.2953 ± 0.0008 Å
• c: 16.9886 ± 0.0017 Å
• α: 90°
• β: 114.337 ± 0.007°
• γ: 90°
• Cell volume: 2380.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0674
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No