Information card for entry 4072503

Structure parameters

• Formula: C40 H31 N2 O0.5 Pt S2
• Calculated formula: C39.976 H29.972 N2 O0.5 Pt S1.996
• SMILES: [Pt]1([n]2c3c4[n]1cccc4c(c(c3ccc2)c1c(sc(c1)C)C)c1c(sc(c1)C)C)(C#Cc1ccccc1)C#Cc1ccccc1.O
• Title of publication: A Photochromic Platinum(II) Bis(alkynyl) Complex Containing a Versatile 5,6-Dithienyl-1,10-phenanthroline
• Authors of publication: Lee, Jason Ka-Wai; Ko, Chi-Chiu; Wong, Keith Man-Chung; Zhu, Nianyong; Yam, Vivian Wing-Wah
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 1
• Pages of publication: 12
• a: 26.054 ± 0.004 Å
• b: 26.054 ± 0.004 Å
• c: 21.715 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14740 ± 4 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No