Information card for entry 7227316

Structure parameters

• Formula: C72 H60 Er2 N24 O24
• Calculated formula: C72 H60 Er2 N24 O24
• SMILES: c1cccnc1c1nc(c2ccccn2)c(c2ccccn2)nc1c1ccccn1.N1(=[O][Er]23(O1)([OH2])(ON(=[O]2)=O)(ON(=[O]3)=O)([OH2])[OH2])=O.c1cccc(c2c(c3ccccn3)nc(c3ccccn3)c(c3ccccn3)n2)n1.c1cccc(c2c(c3ccccn3)nc(c3ccccn3)c(c3ccccn3)n2)n1.N1(=[O][Er]23(O1)(ON(=[O]2)=O)(ON(=[O]3)=O)([OH2])([OH2])[OH2])=O
• Title of publication: Porous hydrogen-bonded organic‒inorganic frameworks: weak interactions and selective dye filtration
• Authors of publication: Zeng, Cheng-Hui; Luo, Zhixun; Yao, Jiannian
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 4
• Pages of publication: 613
• a: 17.786 ± 0.003 Å
• b: 17.786 ± 0.003 Å
• c: 21.419 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5867.9 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1996
• Weighted residual factors for all reflections included in the refinement: 0.2076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No