Information card for entry 4502835

Structure parameters

• Formula: C28 H27 Fe I3 N11
• Calculated formula: C28 H27 Fe I3 N11
• 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: 20.4121 ± 0.0015 Å
• b: 14.2849 ± 0.001 Å
• c: 12.4715 ± 0.0009 Å
• α: 90°
• β: 106.623 ± 0.004°
• γ: 90°
• Cell volume: 3484.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0856
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No