Information card for entry 7106436

Structure parameters

• Formula: C25 H17 Cl N2 O
• Calculated formula: C25 H17 Cl N2 O
• SMILES: N(=C(\Cl)[C@@]1(C#N)[C@H]2C=CC=CC=C2C=C1c1ccccc1)\C(=O)c1ccccc1.N(=C(\Cl)[C@]1(C#N)[C@@H]2C=CC=CC=C2C=C1c1ccccc1)\C(=O)c1ccccc1
• Title of publication: Lewis acid enhanced switching of the 1,1-dicyanodihydroazulene/vinylheptafulvene photo/thermoswitch
• Authors of publication: Christian Richard Parker; Christian Gregers Tortzen; Søren Lindbaek Broman; Magnus Schau-Magnussen; Mogens Brønsted Nielsen
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 6102
• a: 8.3826 ± 0.0011 Å
• b: 13.9767 ± 0.0017 Å
• c: 16.7662 ± 0.002 Å
• α: 91.452 ± 0.012°
• β: 96.337 ± 0.01°
• γ: 96.79 ± 0.01°
• Cell volume: 1937.2 ± 0.4 ų
• Cell temperature: 122 ± 1 K
• Ambient diffraction temperature: 122 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No