Information card for entry 4502834

Structure parameters

• Formula: C24 H21 Cr I3 N9
• Calculated formula: C24 H21 Cr I3 N9
• SMILES: Ic1c[n+](ccc1)C.Ic1ccc[n+](c1)C.Ic1ccc[n+](c1)C.[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: 19.0572 ± 0.0004 Å
• b: 10.2321 ± 0.0002 Å
• c: 15.3048 ± 0.0003 Å
• α: 90°
• β: 101.993 ± 0.001°
• γ: 90°
• Cell volume: 2919.22 ± 0.1 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: 0.0258
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.0466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No