Information card for entry 7127190

Structure parameters

• Formula: C15 H10 Br Cl I N O2
• Calculated formula: C15 H10 Br Cl I N O2
• Title of publication: Dimetalla-heterocyclic carbenes: the interconversion of chalcocarbonyl and carbido ligands.
• Authors of publication: Barnett, Harrison J.; Hill, Anthony F.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 83
• Pages of publication: 12593 - 12596
• a: 5.0083 ± 0.0002 Å
• b: 9.7548 ± 0.0003 Å
• c: 31.964 ± 0.001 Å
• α: 90°
• β: 92.576 ± 0.002°
• γ: 90°
• Cell volume: 1560.02 ± 0.09 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 373 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No