Information card for entry 4065223

Structure parameters

• Common name: ms_lhmcbv_0m
• Formula: C9 H13 Br N4 S
• Calculated formula: C9 H13 Br N4 S
• SMILES: [Br-].S=C1N(C)C=CN1Cn1c[n+](C)cc1
• 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: 7.7977 ± 0.0001 Å
• b: 11.2416 ± 0.0002 Å
• c: 13.558 ± 0.0002 Å
• α: 90°
• β: 105.535 ± 0.001°
• γ: 90°
• Cell volume: 1145.06 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0181
• Residual factor for significantly intense reflections: 0.0166
• Weighted residual factors for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.0426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No