Information card for entry 7051577

Structure parameters

• Common name: BPDO+ResOH+water
• Formula: C16 H18 N2 O6
• Calculated formula: C16 H18 N2 O6
• SMILES: c1(cc(ccc1)O)O.c1cc(ccn1=O)c1ccn(cc1)=O.O.O
• Title of publication: Supramolecular synthesis of some molecular adducts of 4,4′-bipyridine N,N′-dioxide
• Authors of publication: Arora, Kapildev K.; Talwelkar, Mayura S.; Pedireddi, V. R.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 1
• Pages of publication: 57
• a: 7.129 ± 0.001 Å
• b: 10.253 ± 0.002 Å
• c: 23.22 ± 0.004 Å
• α: 82.15 ± 0.01°
• β: 85.26 ± 0.01°
• γ: 70.4 ± 0.01°
• Cell volume: 1582.7 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1095
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 0.821
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No