Information card for entry 7216642

Structure parameters

• Formula: C12 H22 Br3 N4 O7 Pr
• Calculated formula: C12 H22 Br3 N4 O7 Pr
• SMILES: [Pr]12([O]=C(c3[n]2cccc3)N)([O]=C(c2[n]1cccc2)N)([OH2])([OH2])([OH2])([OH2])[OH2].[Br-].[Br-].[Br-]
• Title of publication: The coordination of lanthanide ions with picolinamide. The influence of different anions
• Authors of publication: Xue, Jun-Hui; Hua, Xiao-Hui; Yang, Li-Min; Li, Wei-Hong; Xu, Yi-Zhuang; Zhao, Guo-Zhong; Zhang, Gao-Hui; Liu, Ke-Xin; Chen, Jia-Er; Wu, Jin-Guang
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 33
• Pages of publication: 7711
• a: 29.485 ± 0.006 Å
• b: 7.878 ± 0.0016 Å
• c: 20.344 ± 0.004 Å
• α: 90°
• β: 103.39 ± 0.03°
• γ: 90°
• Cell volume: 4597.1 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1693
• Weighted residual factors for all reflections included in the refinement: 0.1984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No