Information card for entry 7056158

Structure parameters

• Formula: C4 H10 Cl4 Mo N O
• Calculated formula: C4 H10 Cl4 Mo N O
• SMILES: C(C)/[NH+]=C/C.O=[Mo](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: 8.449 ± 0.003 Å
• b: 13.113 ± 0.004 Å
• c: 9.937 ± 0.003 Å
• α: 90°
• β: 102.064 ± 0.003°
• γ: 90°
• Cell volume: 1076.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No