Information card for entry 4124308

Structure parameters

• Formula: C34 H36 Cl2 N2 O4 S4
• Calculated formula: C34 H36 Cl2 N2 O4 S4
• SMILES: c1(cc2c(s1)c(c1c3c(cc(s3)Cl)c([C@@H](C#N)C(=O)OCCCCCCCC)s1)sc2[C@H](C#N)C(=O)OCCCCCCCC)Cl
• Title of publication: Developing Quinoidal Fluorophores with Unusually Strong Red/Near-Infrared Emission.
• Authors of publication: Ren, Longbin; Liu, Feng; Shen, Xingxing; Zhang, Cheng; Yi, Yuanping; Zhu, Xiaozhang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 35
• Pages of publication: 11294 - 11302
• a: 5.4021 ± 0.0011 Å
• b: 8.6247 ± 0.0017 Å
• c: 19.004 ± 0.004 Å
• α: 77.45 ± 0.03°
• β: 82.55 ± 0.03°
• γ: 89.45 ± 0.03°
• Cell volume: 856.8 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1607
• Residual factor for significantly intense reflections: 0.1201
• Weighted residual factors for significantly intense reflections: 0.2965
• Weighted residual factors for all reflections included in the refinement: 0.3247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No