Information card for entry 4339115

Structure parameters

• Formula: C54 H34 Cr2 Fe N14 O16
• Calculated formula: C54.5 H35 Cr2 Fe N14 O17
• SMILES: [Cr]123([n]4cccc5c4c4[n]1cccc4cc5)(OC(=O)C(=O)O2)OC(=O)C(=O)O3.[Cr]123([n]4cccc5c4c4[n]1cccc4cc5)(OC(=O)C(=O)O2)OC(=O)C(=O)O3.[nH]1[n]2c(cc1)c1[n]3c(ccc1)c1[n]([nH]cc1)[Fe]1423[n]2[nH]ccc2c2[n]1c(ccc2)c1[n]4[nH]cc1.O.OC
• Title of publication: Structural, thermal, and magnetic study of solvation processes in spin-crossover [Fe(bpp)(2)][Cr(L)(ox)(2)](2).nH(2)O complexes.
• Authors of publication: Clemente-León, Miguel; Coronado, Eugenio; Giménez-López, M Carmen; Romero, Francisco M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 26
• Pages of publication: 11266 - 11276
• a: 15.39 ± 0.0002 Å
• b: 17.6 ± 0.0002 Å
• c: 21.522 ± 0.0003 Å
• α: 102.413 ± 0.001°
• β: 101.339 ± 0.001°
• γ: 101.813 ± 0.001°
• Cell volume: 5393.26 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0827
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No