Information card for entry 4113807

Structure parameters

• Common name: Cp*Mo(NO)(h2-C6H4)(NC5H5).benzene (9)
• Chemical name: Molybdenum,[(5,6-.eta.)-1,3-cyclohexadien-5-yne]nitrosyl [(5-.eta.)pentamethylcyclopentadienyl](pyridine)
• Formula: C27 H30 Mo N2 O
• Calculated formula: C27 H30 Mo N2 O
• SMILES: [Mo]12345([n]6ccccc6)(N=O)([c]6([c]4([c]3([c]1([c]26C)C)C)C)C)[C]1=C5C=CC=C1.c1ccccc1
• Title of publication: Intermolecular Activation of Hydrocarbon C-H Bonds under Ambient Conditions by 16-Electron Neopentylidene and Benzyne Complexes of Molybdenum
• Authors of publication: Kenji Wada; Craig B. Pamplin; Peter Legzdins; Brian O. Patrick; Irina Tsyba; Robert Bau
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 7035 - 7048
• a: 7.8177 ± 0.0004 Å
• b: 14.3141 ± 0.0009 Å
• c: 20.5603 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2300.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.05
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No