Information card for entry 4129241

Structure parameters

• Common name: (cyclo-P3)Mo(OCy)3(HN[i-Pr]Ar)
• Formula: C29 H50 Mo N O3 P3
• Calculated formula: C29 H50 Mo N O3 P3
• SMILES: [Mo]12(P3P1P23)(OC1CCCCC1)(OC1CCCCC1)(OC1CCCCC1)[NH](c1cc(cc(c1)C)C)C(C)C
• Title of publication: Mechanism of white phosphorus activation by three-coordinate molybdenum(III) complexes: a thermochemical, kinetic, and quantum chemical investigation.
• Authors of publication: Stephens, Frances H.; Johnson, Marc J. A.; Cummins, Christopher C.; Kryatova, Olga P.; Kryatov, Sergey V.; Rybak-Akimova, Elena V; McDonough, J. Eric; Hoff, Carl D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Journal issue: 43
• Pages of publication: 15191 - 15200
• a: 11.087 ± 0.002 Å
• b: 15.273 ± 0.003 Å
• c: 19.948 ± 0.004 Å
• α: 90°
• β: 97.973 ± 0.003°
• γ: 90°
• Cell volume: 3345.2 ± 1.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.058
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.374
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No