Information card for entry 7234335

Structure parameters

• Formula: C20 H18 Fe N14 O
• Calculated formula: C20 H18 Fe N14 O
• SMILES: [Fe]1234(n5nnnc5c5[n]1c(n1[n]2ccc1)ccc5)n1nnnc1c1[n]3c(n2[n]4ccc2)ccc1.OCC
• Title of publication: Multi-modal sensing in spin crossover compounds
• Authors of publication: Denis Gentili; Nicola Demitri; Bernhard Schafer; Fabiola Liscio; Ilaria Bergenti; Giampiero Ruani; Mario Ruben; Massimiliano Cavallini
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2015
• Journal volume: 3
• Pages of publication: 7836 - 7844
• a: 23.815 ± 0.029 Å
• b: 14.299 ± 0.005 Å
• c: 17.265 ± 0.005 Å
• α: 90°
• β: 131.676 ± 0.033°
• γ: 90°
• Cell volume: 4391 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0879
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.1933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No