Information card for entry 7056159

Structure parameters

• Formula: C4 H7 Cl5 Mo N
• Calculated formula: C4 H7 Cl5 Mo N
• SMILES: C1CCC[N]=1[Mo](Cl)(Cl)(Cl)(Cl)Cl
• Title of publication: Unusual activation pathways of amines in the reactions with molybdenum pentachloride
• Authors of publication: Bartalucci, Niccolò; Bortoluzzi, Marco; Marchetti, Fabio; Pampaloni, Guido; Schoch, Silvia; Zacchini, Stefano
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 11.8263 ± 0.0017 Å
• b: 8.2825 ± 0.0012 Å
• c: 10.2388 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1002.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0248
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections included in the refinement: 0.0398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No