Information card for entry 7115918

Structure parameters

• Formula: C30 H18 B N7 O
• Calculated formula: C30 H18 B N7 O
• SMILES: c12c3c(c4n1[B]1([n]5c(c6c(c5N=c5c7c(c(n15)=N2)cccc7)cccc6)=N4)Oc1ccc(cc1)N)cccc3
• Title of publication: Subphthalocyanines: addressing water-solubility, nano-encapsulation, and activation for optical imaging of B16 melanoma cells
• Authors of publication: Yann Bernhard; Pascale Winckler; Remi Chassagnon; Philippe Richard; Elodie Gigot; Jean-Marie Perrier-Cornet; Richard A. Decreau
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 13975
• a: 10.166 ± 0.0004 Å
• b: 10.7702 ± 0.0003 Å
• c: 11.7522 ± 0.0005 Å
• α: 86.6531 ± 0.0019°
• β: 78.2796 ± 0.0019°
• γ: 66.1999 ± 0.0018°
• Cell volume: 1152.37 ± 0.08 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No