Information card for entry 2230783

Structure parameters

• Common name: DippGuan-Mo(CO)3
• Chemical name: Tricarbonyl[<i>N</i>,<i>N</i>',<i>N</i>''-tris(2,6- diisopropylphenyl)guanidine]molybdenum(0)
• Formula: C40 H53 Mo N3 O3
• Calculated formula: C40 H53 Mo N3 O3
• SMILES: [Mo]12345(C#[O])(C#[O])(C#[O])[cH]6[c]1([c]2([c]3([cH]4[cH]56)C(C)C)/N=C(\Nc1c(cccc1C(C)C)C(C)C)Nc1c(cccc1C(C)C)C(C)C)C(C)C
• Title of publication: Tricarbonyl[<i>N</i>,<i>N</i>',<i>N</i>''-tris(2,6-diisopropylphenyl)guanidine]molybdenum(0)
• Authors of publication: Boeré, René T.; Masuda, Jason D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: m895 - m896
• a: 10.6525 ± 0.0012 Å
• b: 11.7642 ± 0.0014 Å
• c: 16.5482 ± 0.0019 Å
• α: 89.128 ± 0.001°
• β: 78.713 ± 0.001°
• γ: 67.24 ± 0.001°
• Cell volume: 1871.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes