Information card for entry 7153504

Structure parameters

• Formula: C36 H31 N5 S2
• Calculated formula: C36 H31 N5 S2
• SMILES: s1c(/C=C/c2cnc(c3ccc(C)cn3)cc2)ccc1/C=C/c1sc(cc1)CN(Cc1ccccn1)Cc1ccccn1
• Title of publication: Electronic structural dependence of the photophysical properties of fluorescent heteroditopic ligands - implications in designing molecular fluorescent indicators.
• Authors of publication: Younes, Ali H.; Zhang, Lu; Clark, Ronald J.; Davidson, Michael W.; Zhu, Lei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 23
• Pages of publication: 5431 - 5441
• a: 6.2947 ± 0.001 Å
• b: 9.882 ± 0.0012 Å
• c: 25.1671 ± 0.0019 Å
• α: 86.318 ± 0.005°
• β: 83.519 ± 0.006°
• γ: 81.658 ± 0.007°
• Cell volume: 1537.2 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No