Information card for entry 7248575

Structure parameters

• Formula: C18 H16 Br N O2
• Calculated formula: C18 H16 Br N O2
• SMILES: Brc1c2c(cccc2)ccc1c1c[nH]c(c1C(=O)OCC)C
• 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
• Journal volume: 26
• Journal issue: 19
• Pages of publication: 14228 - 14243
• a: 17.6763 ± 0.0005 Å
• b: 11.7042 ± 0.0003 Å
• c: 7.5524 ± 0.0002 Å
• α: 90°
• β: 94.84 ± 0.001°
• γ: 90°
• Cell volume: 1556.92 ± 0.07 ų
• Cell temperature: 100 ± 2 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: 0.0327
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No