Information card for entry 1564918

Structure parameters

• Formula: C8 H11 Fe N0 O7 P2
• Calculated formula: C8 H11 Fe O7 P2
• Title of publication: Hydrothermal synthesis and structure of a two-dimensional Fe(III)-organodiphosphonate compound, [Fe(O3PCH2C6H4CH2PO3H)(H2O)], and an Expansion of the Harris Notation
• Authors of publication: Lopez, Valerie; Minichelli, Julian; Case, Derek; Ruhlandt, Karin; Doyle, Robert P.; Zubieta, Jon
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 506
• Pages of publication: 119518
• a: 12.965 ± 0.002 Å
• b: 9.3876 ± 0.0016 Å
• c: 9.9875 ± 0.0018 Å
• α: 90°
• β: 107.985 ± 0.007°
• γ: 90°
• Cell volume: 1156.2 ± 0.3 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 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: 0.1088
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No