Information card for entry 4075062

Structure parameters

• Formula: C21 H14 N2 S2
• Calculated formula: C21 H14 N2 S2
• SMILES: s1c(nc2c1cccc2)c1cc(cc(c1)C)c1sc2ccccc2n1
• Title of publication: Preparation and Characterization of Luminescent SCS and NCN Pincer Platinum Complexes Derived from 3,5-Bis(anilinothiocarbonyl)toluene
• Authors of publication: Okamoto, Ken; Kanbara, Takaki; Yamamoto, Takakazu; Wada, Akihide
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 16
• Pages of publication: 4026
• a: 7.5508 ± 0.0016 Å
• b: 14.336 ± 0.003 Å
• c: 15.891 ± 0.004 Å
• α: 90°
• β: 103.788 ± 0.003°
• γ: 90°
• Cell volume: 1670.6 ± 0.7 ų
• Cell temperature: 113.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No