Information card for entry 7002327

Structure parameters

• Formula: C38 H40 Cl Cr Fe N12 O17
• Calculated formula: C38 H40 Cl Cr Fe N12 O17
• SMILES: C1(=O)C(=O)O[Cr]23(O1)(OC(=O)C(=O)O2)[n]1ccccc1c1cccc[n]31.c1cc2c3cccc4c5cc[nH][n]5[Fe]56([n]2[nH]1)([n]34)[n]1c(cc[nH]1)c1cccc(c2cc[nH][n]62)[n]51.CCO.O.O.O.O.[O-]Cl(=O)(=O)=O
• Title of publication: Structural, thermal and photomagnetic properties of spin crossover [Fe(bpp)2]2+ salts bearing [Cr(L)(ox)2]− anions
• Authors of publication: Clemente-León, Miguel; Coronado, Eugenio; Giménez-López, M. Carmen; Romero, Francisco M.; Asthana, Saket; Desplanches, Cédric; Létard, Jean-François
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 38
• Pages of publication: 8087 - 8095
• a: 14.1194 ± 0.0002 Å
• b: 21.5445 ± 0.0003 Å
• c: 16.9346 ± 0.0002 Å
• α: 90°
• β: 113.845 ± 0.001°
• γ: 90°
• Cell volume: 4711.71 ± 0.11 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No