Information card for entry 4026413

Structure parameters

• Formula: C65 H69 B3 F6 N6 O2
• Calculated formula: C65 H69 B3 F6 N6 O2
• SMILES: F[B]1(F)[n]2c(cc(c2=C(c2n1c(cc2C)C)c1ccc(cc1)C#Cc1c(n2c(c1C)C(=c1[n](c(c(c1C)C#Cc1ccc(cc1)C1=c3[n](c(cc3C)C)[B](F)(F)n3c1c(cc3C)C)C)[B]2(F)F)CCC(=O)OC)C)C)C.CCCCCC
• Title of publication: Fluorescent Proton Sensors Based on Energy Transfer
• Authors of publication: Cliferson Thivierge; Junyan Han; Roxanne M. Jenkins; Kevin Burgess
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5219 - 5228
• a: 11.628 ± 0.003 Å
• b: 16.214 ± 0.004 Å
• c: 16.79 ± 0.004 Å
• α: 90.054 ± 0.012°
• β: 108.304 ± 0.012°
• γ: 98.224 ± 0.012°
• Cell volume: 2970.9 ± 1.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.3493
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.2474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No