Information card for entry 4502844

Structure parameters

• Formula: C24 H26 Br6 Cr N9 O4
• Calculated formula: C24 H24 Br6 Cr N9 O4
• SMILES: [Cr](C#N)(C#N)(C#N)(C#N)(C#N)C#N.Brc1cc(Br)c[n+](c1)C.Brc1c[n+](cc(Br)c1)C.Brc1cc(Br)c[n+](c1)C.O.O.O.O
• 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: 8.738 ± 0.002 Å
• b: 11.072 ± 0.002 Å
• c: 18.798 ± 0.004 Å
• α: 79.54 ± 0.03°
• β: 84.86 ± 0.03°
• γ: 84.84 ± 0.03°
• Cell volume: 1776.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No