Information card for entry 7111666

Structure parameters

• Formula: C10 H8 B Cl3 N2
• Calculated formula: C10 H8 B Cl3 N2
• SMILES: [B]1([n]2ccccc2c2cccc[n]12)(Cl)Cl.[Cl-]
• Title of publication: Synthesis and characterisation of the persistent radical [BCl2(bipy)]˙
• Authors of publication: Mansell, Stephen M.; Adams, Christopher J.; Bramham, George; Haddow, Mairi F.; Kaim, Wolfgang; Norman, Nicholas C.; McGrady, John E.; Russell, Christopher A.; Udeen, Sally J.
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 28
• Pages of publication: 5070 - 5072
• a: 14.218 ± 0.003 Å
• b: 6.7301 ± 0.0013 Å
• c: 12.211 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1168.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No