Information card for entry 7022704

Structure parameters

• Chemical name: Bis(tetra-n-butylammonium) octakis(m3-bromo)- hexakis(trifluoroacetato)-hexa-molybdenum
• Formula: C44 H72 Br8 F18 Mo6 N2 O12
• Calculated formula: C44.0004 H72.0018 Br8 F18 Mo6 N2 O12
• Title of publication: A comparative study of the redox and excited state properties of (nBu4N)2[Mo6X14] and (nBu4N)2[Mo6X8(CF3COO)6] (X = Cl, Br, or I).
• Authors of publication: Kirakci, Kaplan; Kubát, Pavel; Langmaier, Jan; Polívka, Tomáš; Fuciman, Marcel; Fejfarová, Karla; Lang, Kamil
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 19
• Pages of publication: 7224 - 7232
• a: 11.7942 ± 0.0001 Å
• b: 13.4042 ± 0.0002 Å
• c: 24.0538 ± 0.0003 Å
• α: 75.211 ± 0.001°
• β: 76.71 ± 0.001°
• γ: 78.358 ± 0.002°
• Cell volume: 3536.64 ± 0.08 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for all reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections: 1.33
• Goodness-of-fit parameter for significantly intense reflections: 1.41
• Goodness-of-fit parameter for all reflections included in the refinement: 1.33
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No