Information card for entry 4101705

Structure parameters

• Chemical name: 4-trans-(3',5'-di-tert-butyl-phenyldiazo)-3-spiro-(N- methyl-4'-piperidyl)-phthalide
• Formula: C27 H35 N3 O2
• Calculated formula: C27 H35 N3 O2
• SMILES: c1(cccc2C(=O)OC3(CCN(CC3)C)c12)N=Nc1cc(cc(c1)C(C)(C)C)C(C)(C)C
• Title of publication: Photoswitchable catalysts: correlating structure and conformational dynamics with reactivity by a combined experimental and computational approach.
• Authors of publication: Stoll, Ragnar S; Peters, Maike V; Kuhn, Andreas; Heiles, Sven; Goddard, Richard; Bühl, Michael; Thiele, Christina M; Hecht, Stefan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Journal issue: 1
• Pages of publication: 357 - 367
• a: 13.051 ± 0.007 Å
• b: 9.533 ± 0.005 Å
• c: 20.391 ± 0.011 Å
• α: 90°
• β: 101.09 ± 0.03°
• γ: 90°
• Cell volume: 2490 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.2251
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1977
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No