Information card for entry 7202219

Structure parameters

• Formula: C24 H51 N24 O18 Pr
• Calculated formula: C24 H51 N24 O18 Pr
• SMILES: [Pr]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].c1(cc(ccc1)c1[n-]nnn1)c1[nH]nnn1.c1(cc(ccc1)c1[nH]nnn1)c1[n-]nnn1.c1(cc(ccc1)c1[n-]nnn1)c1[nH]nnn1.O.O.O.O.O.O.O.O.O
• Title of publication: A new class of 3-D porous framework: [Ln(H2O)n]3+ ions act as pillars between π-stacked and H-bonded sheets of (m-BDTH)− organic anions in [Ln(H2O)n](m-BDTH)3·9(H2O) (Ln = Pr, n = 9; Ln = Gd, n = 8)
• Authors of publication: Kostakis, George E.; Abbas, Ghulam; Anson, Christopher E.; Powell, Annie K.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 1117
• a: 9.8788 ± 0.0006 Å
• b: 19.6459 ± 0.0012 Å
• c: 22.7918 ± 0.0014 Å
• α: 90°
• β: 101.545 ± 0.001°
• γ: 90°
• Cell volume: 4333.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0773
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No