Information card for entry 4310899

Structure parameters

• Common name: (PaPy3H)MnCl2
• Formula: C20 H21 Cl2 Mn N5 O
• Calculated formula: C20 H21 Cl2 Mn N5 O
• SMILES: [Mn]12(Cl)(Cl)[N](CCNC(=O)c3ncccc3)(Cc3[n]1cccc3)Cc1[n]2cccc1
• Title of publication: Reactions of NO with Mn(II) and Mn(III) Centers Coordinated to Carboxamido Nitrogen: Synthesis of a Manganese Nitrosyl with Photolabile NO
• Authors of publication: Kaushik Ghosh; Aura A. Eroy-Reveles; Belem Avila; Theodore R. Holman; Marilyn M. Olmstead; Pradip K. Mascharak
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 2988 - 2997
• a: 13.029 ± 0.002 Å
• b: 9.282 ± 0.0017 Å
• c: 18.002 ± 0.003 Å
• α: 90°
• β: 111.107 ± 0.003°
• γ: 90°
• Cell volume: 2031 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No