Information card for entry 7018567

Structure parameters

• Formula: C11 H14 N4 O5
• Calculated formula: C11 H14 N4 O5
• SMILES: [O-]C(=O)c1[nH]cnc1c1[nH]c2c([nH+]1)cccc2.O.O.O
• 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: 6.6996 ± 0.0005 Å
• b: 16.5546 ± 0.0008 Å
• c: 11.5646 ± 0.0011 Å
• α: 90°
• β: 106.31 ± 0.008°
• γ: 90°
• Cell volume: 1231 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 0.83
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No