Information card for entry 8102017

Structure parameters

• Chemical name: tetraaqua-bis(norfloxacin)barium(II) 1,4-benzenedicarboxylate hydrate
• Formula: C40 H48 Ba F2 N6 O15
• Calculated formula: C40 H48 Ba F2 N6 O15
• SMILES: [Ba]12(OC(=O)C3C(=[O]1)c1cc(F)c(N4CCNCC4)cc1N(C=3)CC)([OH2])([OH2])([OH2])([OH2])OC(=O)C1C(=[O]2)c2cc(F)c(N3CCNCC3)cc2N(C=1)CC.O.O=C([O-])c1ccc(cc1)C(=O)[O-]
• Title of publication: Crystal structure of tetraaqua-bis(norfloxacin)barium(II) 1,4-benzenedicarboxylate hydrate, [Ba(H~2~O)~4~(C~16~H~17~FN~3~O~3~)~2~][C~6~H~4~(COO)~2~] · H~2~O
• Authors of publication: An, Z.; Wang, R.-S.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 3
• Pages of publication: 372 - 374
• a: 12.305 ± 0.0012 Å
• b: 12.4716 ± 0.0012 Å
• c: 16.591 ± 0.002 Å
• α: 101.92 ± 0.002°
• β: 104.63 ± 0.002°
• γ: 111.703 ± 0.001°
• Cell volume: 2157.8 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1664
• Weighted residual factors for all reflections included in the refinement: 0.1698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No