Information card for entry 7115098

Structure parameters

• Formula: C17 H27 Mo N3 O8
• Calculated formula: C17 H27 Mo N3 O8
• SMILES: [Mo]1234(OC(=O)[C@@H]([NH2]2)Cc2[n]1cn(CCC(=O)OC)c2)(C#[O])(C#[O])[CH2]=[CH]3C4.CO.OC
• Title of publication: Variable temperature electrochemistry as a powerful method for conformational investigations on the fluxional organometallic complex Mo(His-Nɛ-C2H4CO2Me)(η-allyl)(CO)2 (His = Nδ, N,O-l-histidinate)
• Authors of publication: van Staveren, Dave R.; Bothe, Eberhard; Weyhermüller, Thomas; Metzler-Nolte, Nils
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 1
• Pages of publication: 131
• a: 12.0928 ± 0.0014 Å
• b: 7.5347 ± 0.0008 Å
• c: 12.1177 ± 0.0014 Å
• α: 90°
• β: 101.59 ± 0.02°
• γ: 90°
• Cell volume: 1081.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for all reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.0685
• Goodness-of-fit parameter for all reflections: 1.03
• Goodness-of-fit parameter for significantly intense reflections: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No