Information card for entry 7108584

Structure parameters

• Formula: C36 H32 N4 O3 S3
• Calculated formula: C36 H32 N4 O3 S3
• SMILES: S(=O)(=O)(/N=C1\C(=C\c2sc3c([n+]2CC)cccc3)\C([O-])=C1C=c1sc2c(n1CC)cccc2)c1c2c(c(N(C)C)ccc2)ccc1
• Title of publication: A zwitterionic squaraine dye with a large Stokes shift for in vivo and site-selective protein sensing
• Authors of publication: Yongqian Xu; Qin Liu; Xiaopeng Li; Chrys Wesdemiotis; Yi Pang
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 11313
• a: 9.237 ± 0.002 Å
• b: 14.84 ± 0.003 Å
• c: 15.433 ± 0.004 Å
• α: 66.612 ± 0.004°
• β: 74.734 ± 0.004°
• γ: 81.644 ± 0.004°
• Cell volume: 1871.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1233
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.179
• Weighted residual factors for all reflections included in the refinement: 0.1967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No