Information card for entry 4109212

Structure parameters

• Formula: C22 H36 Cl Fe3 N2 O23
• Calculated formula: C22 H28 Cl Fe3 N2 O23
• SMILES: [Fe]1234([O]=C(C)O[Fe]56([O]1[Fe]([O]=c1cccc[nH]1)([O]=C(C)O2)(OC(C)=[O]3)([O]=C(C)O5)OC(C)=[O]6)([O]=c1cccc[nH]1)OC(C)=[O]4)[OH2].O.O.O.[O-]Cl(=O)(=O)=O
• Title of publication: Reversible Single Crystal to Single Crystal Transformation through Fe-O(H)Me/Fe-OH2 Bond Formation/Bond Breaking in a Gas-Solid Reaction at an Ambient Condition
• Authors of publication: Sabbani Supriya; Samar K. Das
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 3464 - 3465
• a: 16.6966 ± 0.001 Å
• b: 17.6462 ± 0.0011 Å
• c: 24.2991 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7159.3 ± 0.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1276
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No