Information card for entry 4344018

Structure parameters

• Common name: Ph2PPrPDIMoI2
• Chemical name: Ph2PPrPDIMoI2
• Formula: C39 H41 I2 Mo N3 P2
• Calculated formula: C39 H41 I2 Mo N3 P2
• SMILES: [Mo]1234(I)[P](CCC[N]2=C(C)c2[n]3c(ccc2)C(=[N]4CCC[P]1(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1.[I-]
• Title of publication: Conversion of Carbon Dioxide to Methanol Using a C-H Activated Bis(imino)pyridine Molybdenum Hydroboration Catalyst.
• Authors of publication: Pal, Raja; Groy, Thomas L.; Trovitch, Ryan J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 15
• Pages of publication: 7506 - 7515
• a: 10.27 ± 0.005 Å
• b: 18.93 ± 0.01 Å
• c: 19.31 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3754 ± 3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No