Information card for entry 4302779

Structure parameters

• Formula: C12 H6 N O2 Se
• Calculated formula: C12 H7 N O2 Se
• Title of publication: Photosensitization of Ruthenium Nitrosyls to Red Light with an Isoelectronic Series of Heavy-Atom Chromophores: Experimental and Density Functional Theory Studies on the Effects of O-, S- and Se-Substituted Coordinated Dyes
• Authors of publication: Michael J. Rose; Pradip K. Mascharak
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 6904 - 6917
• a: 7.4489 ± 0.0012 Å
• b: 10.9453 ± 0.0017 Å
• c: 12.295 ± 0.002 Å
• α: 103.18 ± 0.002°
• β: 96.138 ± 0.002°
• γ: 96.173 ± 0.002°
• Cell volume: 961.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0372
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 0.803
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No