Information card for entry 4037458

Structure parameters

• Formula: C42 H36 N2 O6
• Calculated formula: C42 H36 N2 O6
• SMILES: O1c2c([C@]3(OC(=O)c4ccccc34)c3cc4Oc5c([C@]6(OC(=O)c7ccccc67)c4cc13)ccc(N(CC)CC)c5)ccc(N(CC)CC)c2
• 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: 11.5905 ± 0.0001 Å
• b: 13.9651 ± 0.0002 Å
• c: 20.7905 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3365.2 ± 0.07 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No