Information card for entry 7105023

Structure parameters

• Formula: C25 H19 Br N2 Pt S
• Calculated formula: C25 H19 Br N2 Pt S
• SMILES: [Pt]1(c2c(c3[n]1cccc3)cccc2)(Br)=C1Sc2c(N1Cc1ccccc1)cccc2
• Title of publication: Unexpected coordination difference in geometric-isomerism between N,S- and N,N-heterocyclic carbenes in cyclometallated platinum(ii).
• Authors of publication: Yen, Swee Kuan; Young, David J; Huynh, Han Vinh; Koh, Lip Lin; Hor, T S Andy
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal issue: 44
• Pages of publication: 6831 - 6833
• a: 16.3286 ± 0.0015 Å
• b: 8.8431 ± 0.0008 Å
• c: 15.6141 ± 0.0014 Å
• α: 90°
• β: 99.632 ± 0.002°
• γ: 90°
• Cell volume: 2222.8 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.0372
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No