Information card for entry 7248577

Structure parameters

• Formula: C27 H29 Br N2 O4
• Calculated formula: C27 H29 Br N2 O4
• Title of publication: Extension of nature's NIR-I chromophore into the NIR-II region.
• Authors of publication: Siwawannapong, Kittipan; Diers, James R.; Magdaong, Nikki Cecil M.; Nalaoh, Phattananawee; Kirmaier, Christine; Lindsey, Jonathan S.; Holten, Dewey; Bocian, David F.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2024
• a: 14.7636 ± 0.0004 Å
• b: 11.7049 ± 0.0003 Å
• c: 15.5223 ± 0.0005 Å
• α: 90°
• β: 113.075 ± 0.001°
• γ: 90°
• Cell volume: 2467.75 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0384
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No