Information card for entry 4329317

Structure parameters

• Formula: C11 H8 Mn N7 O3
• Calculated formula: C11 H8 Mn N7 O3
• SMILES: [Mn]1([n]2n(C(=N\C#N)\N1)ccc2)([n]1[nH]ccc1)(C#[O])(C#[O])C#[O]
• Title of publication: Coordination versus Coupling of Dicyanamide in Molybdenum and Manganese Pyrazole Complexes
• Authors of publication: Marta Arroyo; Patricia Gómez-Iglesias; Jose Miguel Martín-Alvarez; Celedonio M. Alvarez; Daniel Miguel; Fernando Villafañe
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 6070 - 6080
• a: 7.7764 ± 0.0018 Å
• b: 13.535 ± 0.003 Å
• c: 13.609 ± 0.003 Å
• α: 90°
• β: 102.601 ± 0.005°
• γ: 90°
• Cell volume: 1397.9 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No