Information card for entry 1519752

Structure parameters

• Formula: C21 H12 Br F6 Fe N
• Calculated formula: C21 H12 Br F6 Fe N
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]8[cH]7[cH]6[cH]12)c1cc(C(F)(F)F)nc2c(cccc12)C(F)(F)F)Br
• Title of publication: C21H12BrF6FeN
• Authors of publication: Butler, Ian R.; Horton, Peter N.; Hursthouse, Michael B.; Coles, Simon J.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2005
• Pages of publication: 1105
• a: 14.7387 ± 0.0012 Å
• b: 10.7713 ± 0.0009 Å
• c: 23.365 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3709.3 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No