Information card for entry 4037457

Structure parameters

• Formula: C42 H46 B2 F8 N2 O10
• Calculated formula: C42 H46 B2 F8 N2 O10
• Title of publication: Fused-Fluoran Leuco Dyes with Large Color-Change Derived from Two-Step Equilibrium: iso-Aminobenzopyranoxanthenes.
• Authors of publication: Shirasaki, Yoshinao; Okamoto, Yuta; Muranaka, Atsuya; Kamino, Shinichiro; Sawada, Daisuke; Hashizume, Daisuke; Uchiyama, Masanobu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 23
• Pages of publication: 12046 - 12051
• a: 7.715 ± 0.0018 Å
• b: 10.5292 ± 0.0018 Å
• c: 13.99 ± 0.004 Å
• α: 110.621 ± 0.009°
• β: 90.22 ± 0.016°
• γ: 98.167 ± 0.012°
• Cell volume: 1051.1 ± 0.4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.1191
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1997
• Weighted residual factors for all reflections included in the refinement: 0.2354
• 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: Yes
• Has Fobs: No