Information card for entry 4113034

Structure parameters

• Formula: C25 H21 Cl3 N2 S2
• Calculated formula: C25 H21 Cl3 N2 S2
• SMILES: s1c(cc(c1C)c1c(c2c(sc(c2)C)C)c2c(nccc2)c2ncccc12)C.C(Cl)(Cl)Cl
• Title of publication: Photochromic and Luminescence Switching Properties of a Versatile Diarylethene-Containing 1,10-Phenanthroline Ligand and Its Rhenium(I) Complex
• Authors of publication: Vivian Wing-Wah Yam; Chi-Chiu Ko; Nianyong Zhu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 12734 - 12735
• a: 9.321 ± 0.002 Å
• b: 10.154 ± 0.002 Å
• c: 14.304 ± 0.002 Å
• α: 71.15 ± 0.03°
• β: 80.85 ± 0.03°
• γ: 73.12 ± 0.03°
• Cell volume: 1222.8 ± 0.5 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No