Information card for entry 1551954

Structure parameters

• Formula: C36 H39 B O4
• Calculated formula: C36 H39 B O4
• Title of publication: Near-Infrared Fluorescein Dyes Containing a Tricoordinate Boron Atom
• Authors of publication: Ando, Naoki; Soutome, Hiroki; Yamaguchi, Shigehiro
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 10.3101 ± 0.0003 Å
• b: 18.3821 ± 0.0005 Å
• c: 16.3489 ± 0.0004 Å
• α: 90°
• β: 93.091 ± 0.002°
• γ: 90°
• Cell volume: 3093.96 ± 0.14 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.78255 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No