Information card for entry 7204650

Structure parameters

• Common name: Hexaaquairon(ii)-H2piperazinedium-bis(hydrogenphosphate)
• Chemical name: Hexaaquairon(II)-H2piperazinedium-bis(hydrogenphosphate)
• Formula: C4 H26 Fe N2 O14 P2
• Calculated formula: C4 H26 Fe N2 O14 P2
• SMILES: [NH2+]1CC[NH2+]CC1.P(=O)([O-])(O)[O-].[Fe]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].P(=O)([O-])(O)[O-]
• Title of publication: Open-framework iron phosphates: Syntheses, structures, sorption studies and oxidation catalysis
• Authors of publication: Abu-Shandi, Khalid; Winkler, Heiner; Wu, Biao; Janiak, Christoph
• Journal of publication: CrystEngComm
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 33
• Pages of publication: 180 - 189
• a: 6.317 ± 0.004 Å
• b: 9.643 ± 0.005 Å
• c: 12.877 ± 0.007 Å
• α: 90°
• β: 92.574 ± 0.009°
• γ: 90°
• Cell volume: 783.6 ± 0.8 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No