Information card for entry 7245550

Structure parameters

• Formula: C37 H33 B F2 N2 O4
• Calculated formula: C37 H33 B F2 N2 O4
• SMILES: F[B]1(F)[n]2c(=C(c3ccc(C(=O)OC)cc3)c3n1c(cc3C)/C=C/c1ccc(OC)cc1)c(C)cc2/C=C/c1ccc(OC)cc1
• Title of publication: Red light active Pt(iv)–BODIPY prodrug as a mitochondria and endoplasmic reticulum targeted chemo-PDT agent
• Authors of publication: Bera, Arpan; Gautam, Srishti; Sahoo, Somarupa; Pal, Apurba Kumar; Kondaiah, Paturu; Chakravarty, Akhil R.
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2022
• a: 8.0359 ± 0.0006 Å
• b: 10.4033 ± 0.0008 Å
• c: 19.0153 ± 0.0013 Å
• α: 96.528 ± 0.005°
• β: 98.497 ± 0.005°
• γ: 105.124 ± 0.005°
• Cell volume: 1498.4 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.2146
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.2176
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No