Information card for entry 4502839

Structure parameters

• Formula: C24 H21 Br3 Fe N9
• Calculated formula: C24 H21 Br3 Fe N9
• SMILES: Brc1ccc[n+](c1)C.Brc1c[n+](C)ccc1.Brc1c[n+](ccc1)C.[Fe](C#N)(C#N)(C#N)(C#N)(C#N)C#N
• Title of publication: Cyanometallates as Halogen Bond Acceptors
• Authors of publication: Ormond-Prout, Johnathan E.; Smart, Paul; Brammer, Lee
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 205
• a: 18.7217 ± 0.0005 Å
• b: 9.9933 ± 0.0003 Å
• c: 14.8638 ± 0.0004 Å
• α: 90°
• β: 102.81 ± 0.002°
• γ: 90°
• Cell volume: 2711.68 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.426
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No