Information card for entry 7054424

Structure parameters

• Formula: C36 H33 B Cl4 F2 N4 O Ru
• Calculated formula: C36 H33 B Cl4 F2 N4 O Ru
• SMILES: [Ru]123456(Cl)([n]7cccc7=C(c7cc8n(c7)[B](F)(F)[n]7cccc7=C8c7ccc(OC)cc7)c7n1ccc7)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C)C(C)C.ClC(Cl)Cl
• Title of publication: Synthesis, X-ray structure, spectral and electrochemical properties of a β-meso covalently linked BODIPY‒Ru(ii) dipyrrin complex
• Authors of publication: Madhu, Sheri; Kumar, Sunit; Chatterjee, Tamal; Ravikanth, Mangalampalli
• Journal of publication: New J. Chem.
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 11
• Pages of publication: 5551
• a: 10.173 ± 0.003 Å
• b: 12.359 ± 0.004 Å
• c: 13.936 ± 0.005 Å
• α: 98.604 ± 0.006°
• β: 96.093 ± 0.006°
• γ: 91.034 ± 0.003°
• Cell volume: 1721.6 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No