Information card for entry 1549928

Structure parameters

• Formula: C19 H28 N3 O7.5
• Calculated formula: C19 H28 N3 O7.5
• SMILES: O=C1N(C)C(=O)C(=C([O-])N1C)[C@@H]1C(=O)C=C[C@H]1[NH+](C)Cc1ccccc1.O=C1N(C)C(=O)C(=C([O-])N1C)[C@H]1C(=O)C=C[C@@H]1[NH+](C)Cc1ccccc1.O.O.O.O.O.O.O
• Title of publication: Structure-function relationships of donor-acceptor Stenhouse adduct photochromic switches.
• Authors of publication: Mallo, Neil; Foley, Eric D.; Iranmanesh, Hasti; Kennedy, Aaron D. W.; Luis, Ena T.; Ho, Junming; Harper, Jason B.; Beves, Jonathon E.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 43
• Pages of publication: 8242 - 8252
• a: 11.253 ± 0.002 Å
• b: 15.863 ± 0.003 Å
• c: 22.909 ± 0.005 Å
• α: 90°
• β: 99.957 ± 0.003°
• γ: 90°
• Cell volume: 4027.8 ± 1.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.1013
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.1872
• Weighted residual factors for all reflections included in the refinement: 0.2083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No