Information card for entry 7705918

Structure parameters

• Formula: C32 H30 B Cl2 F2 I2 N5 Zn
• Calculated formula: C32 H30 B Cl2 F2 I2 N5 Zn
• SMILES: Ic1c(c2n(c1C)[B](F)(F)[n]1c(c(I)c(c1=C2c1ccc(C[N]23[Zn](Cl)(Cl)([n]4c(C2)cccc4)[n]2c(cccc2)C3)cc1)C)C)C
• Title of publication: BODIPY-linked cis-dichlorido zinc(ii) conjugates: the strategic design of organelle-specific next-generation theranostic photosensitizers.
• Authors of publication: Bhattacharyya, Arnab; Jameei, Aida; Saha, Rupak; Garai, Aditya; Karande, Anjali A.; Chakravarty, Akhil R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 1
• Pages of publication: 103 - 115
• a: 8.292 ± 0.003 Å
• b: 14.512 ± 0.005 Å
• c: 20.033 ± 0.007 Å
• α: 72.252 ± 0.017°
• β: 82.738 ± 0.017°
• γ: 74.828 ± 0.018°
• Cell volume: 2213 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1649
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1739
• Weighted residual factors for all reflections included in the refinement: 0.2096
• Goodness-of-fit parameter for all reflections included in the refinement: 0.852
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No