Information card for entry 4330879

Structure parameters

• Formula: C7 H10 Br3 N O
• Calculated formula: C7 H10 Br3 N O
• SMILES: C(C)[n+]1cc(ccc1Br)Br.O.[Br-]
• Title of publication: Bilayer Mott System Based on Ni(dmit)2 (dmit = 1,3-dithiole-2-thione-4,5-dithiolate) Anion Radicals: Two Isostructural Salts Exhibit Contrasting Magnetic Behavior
• Authors of publication: Tetsuro Kusamoto; Hiroshi M. Yamamoto; Naoya Tajima; Yugo Oshima; Satoshi Yamashita; Reizo Kato
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 11645 - 11654
• a: 11.53 ± 0.005 Å
• b: 13.106 ± 0.007 Å
• c: 7.787 ± 0.004 Å
• α: 90.238 ± 0.011°
• β: 109.523 ± 0.011°
• γ: 89.239 ± 0.01°
• Cell volume: 1109 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No