Information card for entry 4060135

Structure parameters

• Formula: C11 H7 Br O S2
• Calculated formula: C11 H7 Br O S2
• Title of publication: Design and Synthesis of Ruthenium Oligothienylacetylide Complexes. New Materials for Acoustically Induced Nonlinear Optics
• Authors of publication: Fillaut, Jean-Luc; Perruchon, Johann; Blanchard, Philippe; Roncali, Jean; Golhen, Stéphane; Allain, Magali; Migalsaka-Zalas, Anna; Kityk, Ivan V.; Sahraoui, Bouchta
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 4
• Pages of publication: 687 - 695
• a: 8.0389 ± 0.0007 Å
• b: 7.536 ± 0.001 Å
• c: 18.853 ± 0.002 Å
• α: 90°
• β: 94.48 ± 0.01°
• γ: 90°
• Cell volume: 1138.6 ± 0.4 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections: 2.038
• Goodness-of-fit parameter for all reflections included in the refinement: 2.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No