Information card for entry 7714895

Structure parameters

• Formula: C40 H47 In N2
• Calculated formula: C40 H47 In N2
• SMILES: [In]1([n]2c(=C(c3n1c(cc3)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)ccc2c1c(cc(cc1C)C)C)(CC)CC
• Title of publication: Easy access to strongly fluorescent higher homologues of BODIPY.
• Authors of publication: Erlemeier, Lukas; Müller, Marius J; Stuhrmann, Gina; Dunaj, Tobias; Werncke, Gunnar; Chatterjee, Sangam; von Hänisch, Carsten
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 887 - 893
• a: 15.6677 ± 0.0006 Å
• b: 14.3638 ± 0.0005 Å
• c: 16.0349 ± 0.0005 Å
• α: 90°
• β: 105.444 ± 0.001°
• γ: 90°
• Cell volume: 3478.3 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No