Information card for entry 2004365

Structure parameters

• Chemical name: cyclopentadienyl(phenylthiolato)bis(t-butylisocyanide)carbonylmolybdenum(II)
• Formula: C22 H28 Mo N2 O S
• Calculated formula: C22 H28 Mo N2 O S
• SMILES: [Mo]1234(Sc5ccccc5)(C#[O])(C#[N]C(C)(C)C)(C#[N]C(C)(C)C)[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: <i>cis</i>-(Benzenethiolato)bis(<i>tert</i>-butyl isocyanide)carbonyl(cyclopentadienyl)molybdenum(II), [Mo(C~6~H~5~S)(C~5~H~9~N)~2~(C~5~H~5~)(CO)]
• Authors of publication: McDermott, L. C.; Muir, K. W.; Pétillon, F. Y.; Poder-Guillou, S.; Schollhammer, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 74 - 77
• a: 10.6896 ± 0.0009 Å
• b: 11.9963 ± 0.0009 Å
• c: 18.399 ± 0.002 Å
• α: 90°
• β: 98.748 ± 0.008°
• γ: 90°
• Cell volume: 2332 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1061
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections: 0.1117
• Weighted residual factors for significantly intense reflections: 0.092
• Goodness-of-fit parameter for all reflections: 1.009
• Goodness-of-fit parameter for significantly intense reflections: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No