Information card for entry 7114449

Structure parameters

• Formula: C22 H22 Cl Fe N3 O2
• Calculated formula: C22 H22 Cl Fe N3 O2
• SMILES: [Fe]1234(Cl)Oc5ccccc5C[N]1(Cc1cccc[n]21)CC[NH]3Cc1ccccc1O4
• Title of publication: Tuning the optical properties of Prussian blue-like complexes
• Authors of publication: Rogez, Guillaume; Marvilliers, Arnaud; Sarr, Papa; Parsons, Simon; Teat, Simon J.; Ricard, Louis; Mallah, Talal
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 14
• Pages of publication: 1460
• a: 13.889 ± 0.002 Å
• b: 7.6512 ± 0.0011 Å
• c: 18.908 ± 0.003 Å
• α: 90°
• β: 97.809 ± 0.003°
• γ: 90°
• Cell volume: 1990.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1008
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 0.844
• Diffraction radiation wavelength: 0.6884 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No