Information card for entry 4077828

Structure parameters

• Chemical name: (ν^5^-Cyclopentadienyl)(dicarbonyl)-[(3,4,5-ν)-2-anti-(3-cyanoindol-1-yl)- 5,6-dihydro-2H-pyran-5-yl]molybdenum
• Formula: C21 H16 Mo N2 O3
• Calculated formula: C21 H16 Mo N2 O3
• SMILES: [Mo]123456(C7COC(n8c9ccccc9c(c8)C#N)[CH]2=[CH]17)([cH]1[cH]6[cH]5[cH]4[cH]31)(C#[O])C#[O]
• Title of publication: Synthesis ofN-(2-Pyranyl)- andN-Cyclohexylindole Derivatives via Stereoselective Addition of Indole Nucleophiles to Organomolybdenum Complexes
• Authors of publication: Bjurling, Emelie; Johansson, Maria H.; Andersson, Carl-Magnus
• Journal of publication: Organometallics
• Year of publication: 1999
• Journal volume: 18
• Journal issue: 26
• Pages of publication: 5606
• a: 21.575 ± 0.004 Å
• b: 14.91 ± 0.003 Å
• c: 12.837 ± 0.003 Å
• α: 90°
• β: 118.09 ± 0.03°
• γ: 90°
• Cell volume: 3643 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No