Information card for entry 1549921

Structure parameters

• Formula: C13 H17 N3 O4
• Calculated formula: C13 H17 N3 O4
• SMILES: O=C1N(C(=O)N(C([O-])=C1[C@H]1[C@H]([NH+](C)C)C=CC1=O)C)C.O=C1N(C(=O)N(C([O-])=C1[C@@H]1[C@@H]([NH+](C)C)C=CC1=O)C)C
• 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: 8.098 ± 0.0005 Å
• b: 10.0379 ± 0.0007 Å
• c: 10.4154 ± 0.0007 Å
• α: 116.381 ± 0.004°
• β: 111.697 ± 0.003°
• γ: 92.496 ± 0.004°
• Cell volume: 682.41 ± 0.09 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: 0.0878
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No