Information card for entry 7110104

Structure parameters

• Formula: C30 H30 B F2 N3 O2
• Calculated formula: C30 H30 B F2 N3 O2
• SMILES: F[B]1(F)n2c3c4ccc(N(CC)CC)cc4OC(=O)c3cc2C(=c2[n]1c(c(c2C)CC)C)c1ccccc1
• Title of publication: NIR-fluorescent coumarin-fused BODIPY dyes with large Stokes shifts
• Authors of publication: Andrei Y. Bochkov; Igor O. Akchurin; Oleg A. Dyachenko; Valery F. Traven
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 11653
• a: 10.508 ± 0.006 Å
• b: 10.783 ± 0.006 Å
• c: 11.982 ± 0.006 Å
• α: 84.89 ± 0.008°
• β: 69.76 ± 0.007°
• γ: 81.743 ± 0.009°
• Cell volume: 1259.5 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1104
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1608
• Weighted residual factors for all reflections included in the refinement: 0.1851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No