Information card for entry 7009361

Structure parameters

• Chemical name: tetraaquatris(chloranilato)diiron(III) tetrahydrate
• Formula: C18 H16 Cl6 Fe2 O20
• Calculated formula: C18 H8 Cl6 Fe2 O20
• SMILES: C12C(=[O][Fe]3(O1)(OC1=C(C(=O)C(=O)C(=C1O3)Cl)Cl)([OH2])[OH2])C(=C1C(C=2Cl)=[O][Fe]2(O1)(OC1=C(C(=O)C(=O)C(=C1O2)Cl)Cl)([OH2])[OH2])Cl.O.O.O.O
• Title of publication: X-Ray diffraction and magnetic studies on a series of isostructural divalent metal chloranilates with zigzag polymeric chain structures and on a dinuclear iron(III) chloranilate †
• Authors of publication: Abrahams, Brendan F.; Lu, Kevin D.; Moubaraki, Boujemaa; Murray, Keith S.; Robson, Richard
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 11
• Pages of publication: 1793
• a: 6.909 ± 0.002 Å
• b: 9.894 ± 0.004 Å
• c: 11.391 ± 0.003 Å
• α: 74.91 ± 0.02°
• β: 78.45 ± 0.02°
• γ: 75.59 ± 0.03°
• Cell volume: 720.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No