Information card for entry 7709902

Structure parameters

• Chemical name: BM396
• Formula: C31 H44 Cl2 N2 Pt S
• Calculated formula: C31 H44 Cl2 N2 Pt S
• SMILES: [Pt](Cl)(Cl)([S]1CCCC1)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: A green route to platinum N-heterocyclic carbene complexes: mechanism and expanded scope
• Authors of publication: Maliszewski, Benon P.; Ritacco, Ida; Beliš, Marek; Hashim, Ishfaq Ibni; Tzouras, Nikolaos V.; Caporaso, Lucia; Cavallo, Luigi; Van Hecke, Kristof; Nahra, Fady; Cazin, Catherine S. J.; Nolan, Steven P.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 20.1717 ± 0.0003 Å
• b: 14.7355 ± 0.0002 Å
• c: 21.1479 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6286 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections included in the refinement: 0.0472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No