Information card for entry 1506402

Structure parameters

• Formula: C16 H13 B F2 N2
• Calculated formula: C16 H13 B F2 N2
• SMILES: [B]1(F)(F)[n]2cccc2=C(c2n1ccc2)c1ccccc1C
• 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: 7.4173 ± 0.0005 Å
• b: 16.0251 ± 0.0011 Å
• c: 11.7943 ± 0.0008 Å
• α: 90°
• β: 102.881 ± 0.001°
• γ: 90°
• Cell volume: 1366.63 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0518
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.117
• 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