Information card for entry 7203099

Structure parameters

• Formula: C34 H40 Fe N2 O8
• Calculated formula: C34 H40 Fe N2 O8
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)c1cc[nH+]cc1)c1cc[nH+]cc1.C(=O)(CCCCCC(=O)[O-])O.C(=O)(CCCCCC(=O)O)[O-]
• Title of publication: Solvent effect in a “solvent free” reaction
• Authors of publication: Braga, Dario; Giaffreda, Stefano Luca; Grepioni, Fabrizia; Chierotti, Michele R.; Gobetto, Roberto; Palladino, Giuseppe; Polito, Marco
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 879
• a: 7.6982 ± 0.0004 Å
• b: 10.662 ± 0.0006 Å
• c: 19.4343 ± 0.001 Å
• α: 87.531 ± 0.001°
• β: 86.42 ± 0.001°
• γ: 75.938 ± 0.001°
• Cell volume: 1543.67 ± 0.14 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: 0.0516
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 0.843
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No