Information card for entry 7021826

Structure parameters

• Formula: C14 H11 Br Fe
• Calculated formula: C14 H11 Br Fe
• SMILES: Brc1ccc[c]23[c]41[cH]1[Fe]5678924([cH]1[cH]35)[cH]1[cH]9[cH]8[cH]7[cH]61
• Title of publication: A molecular 'traffic light': highly selective cyanide sensing in aqueous media by a CpFe(indenyl)-functionalized borane.
• Authors of publication: Tirfoin, Remi; Aldridge, Simon
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 36
• Pages of publication: 12836 - 12839
• a: 9.4289 ± 0.0001 Å
• b: 10.1614 ± 0.0001 Å
• c: 12.1495 ± 0.0002 Å
• α: 90°
• β: 105.318 ± 0.0006°
• γ: 90°
• Cell volume: 1122.7 ± 0.02 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.0425
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for all reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No