Information card for entry 7203784

Structure parameters

• Formula: C15 H15 Br3 Cl9 Fe2 N3
• Calculated formula: C15 H15 Br3 Cl9 Fe2 N3
• SMILES: [Fe](Cl)(Cl)(Cl)[Cl-].[Fe](Cl)(Cl)(Cl)[Cl-].[Cl-].[nH+]1ccc(Br)cc1.[nH+]1ccc(Br)cc1.[nH+]1ccc(Br)cc1
• Title of publication: Halometallate and halide ions: nucleophiles in competition for hydrogen bond and halogen bond formation in halopyridinium salts of mixed halide‒halometallate anions
• Authors of publication: Zordan, Fiorenzo; Purver, Stephen L.; Adams, Harry; Brammer, Lee
• Journal of publication: CrystEngComm
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 57
• Pages of publication: 350
• a: 14.583 ± 0.011 Å
• b: 13.96 ± 0.01 Å
• c: 14.695 ± 0.011 Å
• α: 90°
• β: 91.716 ± 0.014°
• γ: 90°
• Cell volume: 2990 ± 4 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: 0.1413
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1691
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No