Information card for entry 4337801

Structure parameters

• Formula: C71 H62 B1.5 F2 I N2 S
• Calculated formula: C71 H62 B3 F2 I N2 S
• SMILES: Ic1sc(C2=c3[n](c(/C=C/c4ccc(cc4)B(c4c(C)cc(cc4C)C)c4c(cc(cc4C)C)C)cc3)[B](F)(F)n3c(/C=C/c4ccc(cc4)B(c4c(cc(cc4C)C)C)c4c(cc(cc4C)C)C)ccc23)cc1.CCCCCC
• Title of publication: Going beyond Red with a Tri- and Tetracoordinate Boron Conjugate: Intriguing Near-IR Optical Properties and Applications in Anion Sensing.
• Authors of publication: Sarkar, Samir Kumar; Mukherjee, Sanjoy; Thilagar, Pakkirisamy
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 2343 - 2345
• a: 13.0767 ± 0.0009 Å
• b: 14.8224 ± 0.0011 Å
• c: 17.5256 ± 0.0012 Å
• α: 85.539 ± 0.002°
• β: 81.705 ± 0.002°
• γ: 69.761 ± 0.002°
• Cell volume: 3152.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1297
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.2201
• Weighted residual factors for all reflections included in the refinement: 0.2496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No