Information card for entry 7114451

Structure parameters

• Formula: C45 H41 B Cl Fe N4 O
• Calculated formula: C45 H41 B Cl Fe N4 O
• SMILES: [Fe]1234(Cl)[N](Cc5[n]1cccc5)(Cc1[n]2cccc1)CC[N]3=Cc1c(O4)cccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 28.149 ± 0.007 Å
• b: 10.622 ± 0.003 Å
• c: 26.677 ± 0.006 Å
• α: 90°
• β: 106.912 ± 0.004°
• γ: 90°
• Cell volume: 7631 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0545
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No