Information card for entry 7056162

Structure parameters

• Formula: C12 H22 Cl8 Mo2 N2
• Calculated formula: C12 H22 Cl8 Mo2 N2
• SMILES: C1(CCCCC1)N=[Mo]1(Cl)(Cl)(Cl)[Cl][Mo](=NC2CCCCC2)(Cl)(Cl)([Cl]1)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
• Journal volume: 41
• Journal issue: 11
• Pages of publication: 4329 - 4340
• a: 6.6315 ± 0.0017 Å
• b: 7.648 ± 0.002 Å
• c: 11.839 ± 0.003 Å
• α: 106.915 ± 0.002°
• β: 96.903 ± 0.003°
• γ: 102.798 ± 0.003°
• Cell volume: 549.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No