Information card for entry 7035437

Structure parameters

• Formula: C10 H20 Cl4 Mo O2
• Calculated formula: C10 H20 Cl4 Mo O2
• SMILES: C1CCCC[O]1[Mo]([O]1CCCCC1)(Cl)(Cl)(Cl)Cl
• Title of publication: Is bond stretch isomerism in mononuclear transition metal complexes a real issue? The misleading case of the MoCl5/tetrahydropyran reaction system.
• Authors of publication: Di Nicola, Francesco Paolo; Lanzi, Massimiliano; Marchetti, Fabio; Pampaloni, Guido; Zacchini, Stefano
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 28
• Pages of publication: 12653 - 12659
• a: 34.19 ± 0.06 Å
• b: 7.486 ± 0.012 Å
• c: 12.28 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3143 ± 9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No