Information card for entry 7111665

Structure parameters

• Formula: C10 H8 B Cl2 N2
• Calculated formula: C10 H8 B Cl2 N2
• SMILES: Cl[B]1(Cl)[n]2ccccc2c2[n]1cccc2
• 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: 6.8993 ± 0.0005 Å
• b: 8.7488 ± 0.0006 Å
• c: 9.2777 ± 0.0007 Å
• α: 68.821 ± 0.004°
• β: 80.171 ± 0.004°
• γ: 88.519 ± 0.004°
• Cell volume: 514.13 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No