Information card for entry 7056163

Structure parameters

• Formula: C14 H39 Cl8 Mo2 N6
• Calculated formula: C14 H39 Cl8 Mo2 N6
• SMILES: [Mo]1(Cl)(Cl)(Cl)([N](C)(C)C[N]1(C)C)N(C)C.[Mo]1(Cl)(Cl)(Cl)([N](C)(C)C[N]1(C)C)=NC.C(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
• Journal volume: 41
• Journal issue: 11
• Pages of publication: 4329 - 4340
• a: 7.9913 ± 0.0005 Å
• b: 27.2271 ± 0.0015 Å
• c: 13.7004 ± 0.0008 Å
• α: 90°
• β: 90.321 ± 0.004°
• γ: 90°
• Cell volume: 2980.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No