Information card for entry 7060132

Structure parameters

• Formula: C33 H31 B F2 N2
• Calculated formula: C33 H31 B F2 N2
• SMILES: F[B]1(F)[n]2c(c(c(C)c2=C(c2ccc3c4c2ccc2cccc(c42)cc3)c2n1c(c(CC)c2C)C)CC)C
• Title of publication: Supramolecular organization and optical properties of BODIPY derivatives in Langmuir‒Schaefer films
• Authors of publication: Marfin, Yu. S.; Usoltsev, S. D.; Kazak, A. V.; Vodyanova, O. S.; Novikova, N. E.; Verin, I. A.; Rumyantsev, E. V.; Kholodkov, I. V.; Merkushev, D. A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 44
• Pages of publication: 19046 - 19053
• a: 7.8921 ± 0.0003 Å
• b: 25.8627 ± 0.0013 Å
• c: 15.1136 ± 0.0008 Å
• α: 90°
• β: 92.072 ± 0.004°
• γ: 90°
• Cell volume: 3082.8 ± 0.3 ų
• Cell temperature: 295 ± 0.1 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1741
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for significantly intense reflections: 1.38
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No