Information card for entry 4311711

Structure parameters

• Formula: C17 H11 Mn N5 S2
• Calculated formula: C17 H11 Mn N5 S2
• SMILES: S=C=N[Mn]12([n]3ccccc3c3cccc(c4cccc[n]14)[n]23)N=C=S
• Title of publication: Structural Characterization and Electronic Properties Determination by High-Field and High-Frequency EPR of a Series of Five-Coordinated Mn(II) Complexes
• Authors of publication: Claire Mantel; Carole Baffert; Isabel Romero; Alain Deronzier; Jacques Pécaut; Marie-Noëlle Collomb; Carole Duboc
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 6455 - 6463
• a: 13.971 ± 0.002 Å
• b: 9.5551 ± 0.0016 Å
• c: 14.485 ± 0.002 Å
• α: 90°
• β: 111.307 ± 0.004°
• γ: 90°
• Cell volume: 1801.5 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 0.84
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No