Information card for entry 7120654

Structure parameters

• Formula: C42 H28 B Cl3 F2 N8 O5
• Calculated formula: C42 H28 B Cl3 F2 N8 O5
• SMILES: [B]1(F)(F)[n]2c(c(cc2c2ccc(cc2)OC)c2ccccc2)=Nc2c(cc(c3ccc(cc3)Oc3nnc(nn3)Oc3ccc(cc3)N(=O)=O)n12)c1ccccc1.C(Cl)(Cl)Cl
• Title of publication: Fluorogenic NIR-Probes Based on 1,2,4,5-Tetrazine Substituted BF2-Azadipyrromethenes
• Authors of publication: Wu, Dan; O'Shea, Donal
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 8.3123 ± 0.0004 Å
• b: 14.6491 ± 0.0007 Å
• c: 16.8544 ± 0.0007 Å
• α: 101.046 ± 0.0014°
• β: 91.1618 ± 0.0014°
• γ: 105.322 ± 0.0014°
• Cell volume: 1937.24 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 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: 0.1115
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No