Information card for entry 1548969

Structure parameters

• Formula: C31 H27 N3 O3
• Calculated formula: C31 H27 N3 O3
• SMILES: O1C2(N(c3c(C2(C)C)cc(C(=O)O)cc3)C)C=Nc2c1cc(N1c3c(CC1)cccc3)c1c2cccc1
• Title of publication: Spironaphthoxazine switchable dyes for biological imaging.
• Authors of publication: Xiong, Yaoyao; Vargas Jentzsch, Andreas; Osterrieth, Johannes W. M.; Sezgin, Erdinc; Sazanovich, Igor V.; Reglinski, Katharina; Galiani, Silvia; Parker, Anthony W.; Eggeling, Christian; Anderson, Harry L.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 3029 - 3040
• a: 7.6914 ± 0.0003 Å
• b: 8.8535 ± 0.0004 Å
• c: 18.0798 ± 0.0009 Å
• α: 91.235 ± 0.004°
• β: 97.803 ± 0.003°
• γ: 92.431 ± 0.003°
• Cell volume: 1218.2 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for all reflections: 0.1168
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9898
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No