Information card for entry 4311710

Structure parameters

• Formula: C15 H11 Cl2 Mn N3
• Calculated formula: C15 H11 Cl2 Mn N3
• SMILES: [Mn]12(Cl)(Cl)[n]3ccccc3c3[n]1c(ccc3)c1[n]2cccc1
• 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: 10.9854 ± 0.0005 Å
• b: 8.2509 ± 0.0004 Å
• c: 16.3448 ± 0.0008 Å
• α: 90°
• β: 93.966 ± 0.001°
• γ: 90°
• Cell volume: 1477.94 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0339
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No