Information card for entry 7018569

Structure parameters

• Formula: C36 H29.5 N10.5 O2 Ru
• Calculated formula: C36 H29.5 N10.5 O2 Ru
• SMILES: [Ru]123(OC(=O)c4n1cnc4c1[nH]c4c(cccc4)n1)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.CC#N.CC#N.CC#N
• Title of publication: Selective recognition of fluoride and acetate by a newly designed ruthenium framework: experimental and theoretical investigations.
• Authors of publication: Kundu, Tanaya; Chowdhury, Abhishek Dutta; De, Dipanwita; Mobin, Shaikh M.; Puranik, Vedavati G.; Datta, Anindya; Lahiri, Goutam Kumar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 15
• Pages of publication: 4484 - 4496
• a: 11.7216 ± 0.0003 Å
• b: 22.8856 ± 0.0007 Å
• c: 12.4104 ± 0.0004 Å
• α: 90°
• β: 94.881 ± 0.003°
• γ: 90°
• Cell volume: 3317.09 ± 0.17 ų
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No