Information card for entry 7105022

Structure parameters

• Formula: C21 H19 Br N2 Pt S
• Calculated formula: C21 H19 Br N2 Pt S
• SMILES: [Pt]1(c2c(c3[n]1cccc3)cccc2)(Br)=C1Sc2c(N1CCC)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: 12.5378 ± 0.0006 Å
• b: 10.4418 ± 0.0005 Å
• c: 15.9889 ± 0.0007 Å
• α: 90°
• β: 111.426 ± 0.001°
• γ: 90°
• Cell volume: 1948.56 ± 0.16 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0314
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No