Information card for entry 4329316

Structure parameters

• Formula: C34 H46 Mo2 N10 O6
• Calculated formula: C34 H46 Mo2 N10 O6
• SMILES: O1CCCC1.[Mo]123([n]4[nH]c(cc4C)C)([N]#CN=C=N[Mo]45([n]6[nH]c(cc6C)C)([N]#CN=C=N3)(C#[O])(C#[O])[CH2]=[C]4(C5)C)(C#[O])(C#[O])[CH2]=[C]1(C2)C.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: 11.897 ± 0.004 Å
• b: 14.105 ± 0.005 Å
• c: 14.454 ± 0.005 Å
• α: 67.379 ± 0.005°
• β: 85.495 ± 0.007°
• γ: 69.564 ± 0.007°
• Cell volume: 2093.6 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2536
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.2188
• 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