Information card for entry 4329320

Structure parameters

• Formula: C24 H24 Cl Mn2 N11 O11
• Calculated formula: C24 H24 Cl Mn2 N11 O11
• SMILES: Cl(=O)(=O)(=O)[O-].[Mn]1(C#[O])(C#[O])(C#[O])([n]2n(ccc2)C(=N\C2=n3n([Mn](C#[O])(C#[O])(C#[O])(N2)[n]2[nH]ccc2)ccc3)\N1)[n]1[nH]ccc1.O1CCCC1
• 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: 16.046 ± 0.011 Å
• b: 8.88 ± 0.006 Å
• c: 23.199 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3306 ± 4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.183
• Residual factor for significantly intense reflections: 0.1054
• Weighted residual factors for significantly intense reflections: 0.1751
• Weighted residual factors for all reflections included in the refinement: 0.206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No