Information card for entry 4065227

Structure parameters

• Common name: ms17_0m
• Formula: C9 H12 Br Cu N4 S
• Calculated formula: C9 H12 Br Cu N4 S
• Title of publication: New Mixed-Donor Bidentate Ligands Based on N-Heterocyclic Carbene and Thione Donors
• Authors of publication: Slivarichova, Miriam; Ahmad, Ruaa; Kuo, Yu-Ying; Nunn, Joshua; Haddow, Mairi F.; Othman, Hafiizah; Owen, Gareth R.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 17
• Pages of publication: 4779
• a: 8.719 ± 0.0003 Å
• b: 8.7546 ± 0.0003 Å
• c: 9.2175 ± 0.0003 Å
• α: 78.837 ± 0.001°
• β: 87.55 ± 0.002°
• γ: 64.395 ± 0.001°
• Cell volume: 621.82 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0195
• Residual factor for significantly intense reflections: 0.0178
• Weighted residual factors for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections included in the refinement: 0.0428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No