Information card for entry 1506404

Structure parameters

• Formula: C20 H23 B N2
• Calculated formula: C20 H23 B N2
• SMILES: [B]1([n]2cccc2=C(c2n1ccc2)c1c(cc(cc1C)C)C)(C)C
• Title of publication: Structural control of the photodynamics of boron-dipyrrin complexes.
• Authors of publication: Kee, Hooi Ling; Kirmaier, Christine; Yu, Lianhe; Thamyongkit, Patchanita; Youngblood, W. Justin; Calder, Matthew E.; Ramos, Lavoisier; Noll, Bruce C.; Bocian, David F.; Scheidt, W. Robert; Birge, Robert R.; Lindsey, Jonathan S.; Holten, Dewey
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2005
• Journal volume: 109
• Journal issue: 43
• Pages of publication: 20433 - 20443
• a: 16.8983 ± 0.0004 Å
• b: 13.5687 ± 0.0003 Å
• c: 7.4844 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1716.08 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No