Information card for entry 4502838

Structure parameters

• Formula: C24 H21 Br3 Cr N9
• Calculated formula: C24 H21 Br3 Cr N9
• SMILES: Brc1c[n+](C)ccc1.Brc1c[n+](C)ccc1.Brc1c[n+](C)ccc1.[Cr](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: 18.886 ± 0.0007 Å
• b: 10.1126 ± 0.0004 Å
• c: 15.0093 ± 0.0005 Å
• α: 90°
• β: 104.032 ± 0.002°
• γ: 90°
• Cell volume: 2781.04 ± 0.18 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: 0.019
• Residual factor for significantly intense reflections: 0.018
• Weighted residual factors for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections included in the refinement: 0.0452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No