Information card for entry 7103951

Structure parameters

• Formula: C13 H9 N2 O3 Re S
• Calculated formula: C13 H9 N2 O3 Re S
• SMILES: [Re]1(S)([n]2ccccc2c2[n]1cccc2)(C#[O])(C#[O])C#[O]
• Title of publication: A new reactivity pattern of low-valent transition-metal hydroxo complexes: straightforward synthesis of hydrosulfido complexes via reaction with carbon disulfide
• Authors of publication: Gerbino, Darío C.; Hevia, Eva; Morales, Dolores; Clemente, M. Elena Navarro; Pérez, Julio; Riera, Lucía; Riera, Víctor; Miguel, Daniel
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 3
• Pages of publication: 328 - 329
• a: 8.174 ± 0.005 Å
• b: 8.372 ± 0.005 Å
• c: 10.931 ± 0.007 Å
• α: 100.773 ± 0.009°
• β: 103.413 ± 0.009°
• γ: 93.959 ± 0.009°
• Cell volume: 709.8 ± 0.8 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No