Information card for entry 2011563

Structure parameters

• Common name: tris(benzohydroxamato)iron(III) trihydrate
• Formula: C21 H24 Fe N3 O9
• Calculated formula: C21 H24 Fe N3 O9
• SMILES: [Fe]123(ONC(=[O]1)c1ccccc1)(ONC(=[O]2)c1ccccc1)ONC(=[O]3)c1ccccc1.O.O.O
• Title of publication: Redetermination of <i>fac</i>-tris(benzohydroxamato)iron(III) trihydrate
• Authors of publication: Marmion, Celine J.; Murphy, Terry; Starikova, Zoya; Nolan, Kevin B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 11
• Pages of publication: e491 - e492
• a: 12.9459 ± 0.0009 Å
• b: 13.1082 ± 0.0009 Å
• c: 13.9889 ± 0.0009 Å
• α: 90°
• β: 90.3 ± 0.002°
• γ: 90°
• Cell volume: 2373.8 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.107
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.73
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes