Information card for entry 1506403

Structure parameters

• Formula: C18 H17 B F2 N2
• Calculated formula: C18 H17 B F2 N2
• SMILES: [B]1(F)(F)[n]2cccc2=C(c2n1ccc2)c1c(cc(cc1C)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: 16.7533 ± 0.0002 Å
• b: 10.6616 ± 0.0001 Å
• c: 17.2351 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3078.48 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No