Information card for entry 1500045

Structure parameters

• Common name: Ru(dcbpy)(CO)2Br2.(H2O)
• Formula: C14 H10 Br2 N2 O7 Ru
• Calculated formula: C14 H10 Br2 N2 O7 Ru
• SMILES: C(#[O])[Ru]1(C#[O])([n]2ccc(cc2c2cc(cc[n]12)C(=O)O)C(=O)O)(Br)Br.O
• Title of publication: Photochemical reactivity of halogen-containing ruthenium‒dcbpy (dcbpy = 4,4'-dicarboxylic acid-2,2'-bipyridine) compounds, trans(Br)-[Ru(dcbpy)(CO)2Br2] and trans(I)-[Ru(dcbpy)(CO)2I2]
• Authors of publication: Luukkanen, Saija; Haukka, Matti; Eskelinen, Esa; Pakkanen, Tapani A.; Lehtovuori, Viivi; Kallioinen, Jani; Myllyperkiö, Pasi; Korppi-Tommola, Jouko
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2001
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 1992
• a: 6.5744 ± 0.0001 Å
• b: 19.604 ± 0.0004 Å
• c: 13.4362 ± 0.0002 Å
• α: 90 ± 0.001°
• β: 92.7382 ± 0.0012°
• γ: 90°
• Cell volume: 1729.74 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0256
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No