Information card for entry 7012918

Structure parameters

• Common name: [Mo(CO)4{CyNHC(PPh2)NCy]
• Formula: C29 H33 Mo N2 O4 P
• Calculated formula: C29 H33 Mo N2 O4 P
• SMILES: [Mo]1([P](C(=[N]1C1CCCCC1)NC1CCCCC1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis and coordination chemistry of neutral phospha(iii)guanidines. Formation of 1-aza-3-phospha-4-metallacyclobut-1-ene rings at group 6 metalsElectronic supplementary information (ESI) available: an ORTEP representation and bond lengths and angles for 3a; crystal structure and refinement data, bond lengths and angles and an ORTEP representation of the molecular structure of Mo(CO)4(pip)2. See http://www.rsc.org/suppdata/dt/b3/b302554c/
• Authors of publication: Grundy, Joanna; Coles, Martyn P.; Hitchcock, Peter B.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 12
• Pages of publication: 2573
• a: 32.0166 ± 0.0004 Å
• b: 9.498 ± 0.0002 Å
• c: 21.3176 ± 0.0003 Å
• α: 90°
• β: 118.448 ± 0.001°
• γ: 90°
• Cell volume: 5699.78 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No