Information card for entry 7228381

Structure parameters

• Formula: C32 H34 N4 O2
• Calculated formula: C32 H34 N4 O2
• SMILES: O=[N]1C(C)(C(=CC1(C)C)C#Cc1ccc(cc1)/N=N/c1ccc(cc1)C#CC1=CC([N](=O)C1(C)C)(C)C)C
• Title of publication: A Combined Optical and EPR Spectroscopy Study: Azobenzene-Based Biradicals as Reversible Molecular Photoswitches
• Authors of publication: Jaumann, Eva; Steinwand, Sabrina; Klenik, Szabina; Plackmeyer, Joern; Bats, Jan; Wachtveitl, Josef; Prisner, Thomas F. F
• Journal of publication: Phys. Chem. Chem. Phys.
• Year of publication: 2017
• a: 5.9834 ± 0.0008 Å
• b: 6.4373 ± 0.0008 Å
• c: 18.61 ± 0.002 Å
• α: 89.153 ± 0.002°
• β: 87.364 ± 0.002°
• γ: 78.992 ± 0.002°
• Cell volume: 702.85 ± 0.15 ų
• Cell temperature: 171 ± 2 K
• Ambient diffraction temperature: 171 ± 2 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: 0.1571
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No