Information card for entry 2108840

Structure parameters

• Formula: C8 H12 Br5 Cr N4
• Calculated formula: C8 H12 Br5 Cr N4
• SMILES: Br[Cr]([N]#CC)([N]#CC)([N]#CC)([N]#CC)Br.[Br-](Br)Br
• Title of publication: Crystal growth and physical properties of an antiferromagnetic molecule: <i>trans</i>-dibromidotetrakis(acetonitrile)chromium(III) tribromide, [CrBr~2~(NCCH~3~)~4~](Br~3~)
• Authors of publication: Dissanayaka Mudiyanselage, Ranuri S.; Kong, Tai; Xie, Weiwei
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 4
• a: 14.7 ± 0.007 Å
• b: 10.319 ± 0.005 Å
• c: 6.308 ± 0.003 Å
• α: 90°
• β: 103.685 ± 0.011°
• γ: 90°
• Cell volume: 929.7 ± 0.8 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes