Information card for entry 4074214

Structure parameters

• Formula: C16 H24 Fe N2 O4
• Calculated formula: C16 H24 Fe N2 O4
• SMILES: [cH]12[cH]3[cH]4[cH]5[c]1(C(=O)[O-])[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82C(=O)[O-].C[NH2+]C.C[NH2+]C
• Title of publication: A Solid−Gas Route to Polymorph Conversion in Crystalline [FeII(η5-C5H4COOH)2]. A Diffraction and Solid-State NMR Study
• Authors of publication: Braga, Dario; Grepioni, Fabrizia; Polito, Marco; Chierotti, Michele R.; Ellena, Silvano; Gobetto, Roberto
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 19
• Pages of publication: 4627
• a: 21.474 ± 0.004 Å
• b: 7.771 ± 0.001 Å
• c: 10.485 ± 0.001 Å
• α: 90°
• β: 99.453 ± 0.004°
• γ: 90°
• Cell volume: 1725.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No