Information card for entry 2230712

Structure parameters

• Chemical name: Tetrakis(μ-5-bromonicotinato)-κ^3^<i>O</i>,<i>O</i>':<i>O</i>'; κ^3^<i>O</i>:<i>O</i>,<i>O</i>';κ^4^<i>O</i>:<i>O</i>'-bis[diaqua(5- bromonicotinato-κ^2^<i>O</i>,<i>O</i>')neodymium(III)] dihydrate
• Formula: C36 H30 Br6 N6 Nd2 O18
• Calculated formula: C36 H30 Br6 N6 Nd2 O18
• SMILES: c1c(Br)cncc1C1=[O][Nd]234([O]=C(c5cc(cnc5)Br)O[Nd]5(O1)([O]=C(c1cc(Br)cnc1)O5)([O]=C(O4)c1cc(Br)cnc1)([O]=C(O3)c1cc(Br)cnc1)([OH2])[OH2])([O]=C(c1cc(Br)cnc1)O2)([OH2])[OH2].O.O
• Title of publication: Tetrakis(μ-5-bromonicotinato)-κ^3^<i>O</i>,<i>O</i>':<i>O</i>';κ^3^<i>O</i>:<i>O</i>,<i>O</i>';κ^4^<i>O</i>:<i>O</i>'-bis[diaqua(5-bromonicotinato-κ^2^<i>O</i>,<i>O</i>')neodymium(III)] dihydrate
• Authors of publication: Huang, Jing; Zhang, Jin; Chen, Hong-Ji
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: m974
• a: 11.5278 ± 0.0013 Å
• b: 16.6616 ± 0.0018 Å
• c: 12.2711 ± 0.0013 Å
• α: 90°
• β: 102.478 ± 0.002°
• γ: 90°
• Cell volume: 2301.3 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.0297
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.0537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes