Information card for entry 1574315

Structure parameters

• Chemical name: trans-azobenzene
• Formula: C12 H10 N2
• Calculated formula: C12 H10 N2
• Title of publication: Insights into topochemical versus stress-induced high-pressure reactivity of azobenzene by single crystal X-ray diffraction
• Authors of publication: Agati, Milo; Romi, Sebastiano; Fanetti, Samuele; Radacki, Krzysztof; Hanfland, Michael; Braunschweig, Holger; Marder, Todd B.; Clark, Stewart J.; Friedrich, Alexandra; Bini, Roberto
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 9240 - 9254
• a: 11.719 ± 0.009 Å
• b: 5.5018 ± 0.0002 Å
• c: 10.44 ± 0.004 Å
• α: 90°
• β: 116.41 ± 0.07°
• γ: 90°
• Cell volume: 602.9 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Cell measurement pressure: 21810000 kPa
• Ambient diffracton pressure: 21810000 kPa
• Number of distinct elements: 3
• 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: 0.0852
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.2354
• Weighted residual factors for all reflections included in the refinement: 0.247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.41 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No