Information card for entry 7109892

Structure parameters

• Formula: C41 H43 Cl N4
• Calculated formula: C41 H43 Cl N4
• SMILES: c1c(C(C)C)c2c([nH]1)c1c(c(c(C=c3c(c4c(c5c(c(c[nH]5)C(C)C)c5ccccc45)[nH+]3)C(C)C)[nH]1)C(C)C)c1c2cccc1.[Cl-]
• Title of publication: Bis-naphthobipyrrolylmethene derived BODIPY complex: an intense near-infrared fluorescent dye
• Authors of publication: Tridib Sarma; Pradeepta K. Panda; Jun-ichiro Setsune
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 9806
• a: 36.284 ± 0.007 Å
• b: 14.401 ± 0.003 Å
• c: 13.156 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6874 ± 3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c a
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.166
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1757
• Weighted residual factors for all reflections included in the refinement: 0.2223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No