Information card for entry 1503530

Structure parameters

• Common name: Azulenium ion
• Formula: C18 H11 B F4 N2
• Calculated formula: C18 H11 B F4 N2
• SMILES: N#CC1(C(=C[c+]2c1ccccc2)c1ccccc1)C#N.[B](F)(F)(F)[F-]
• Title of publication: A bis(heptafulvenyl)-dicyanoethylene thermoswitch with two sites for ring closure.
• Authors of publication: Broman, Søren Lindbæk; Petersen, Anne Ugleholdt; Tortzen, Christian Gregers; Vibenholt, Johan; Bond, Andrew D.; Nielsen, Mogens Brøndsted
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 318 - 321
• a: 6.9618 ± 0.0006 Å
• b: 14.5124 ± 0.0012 Å
• c: 8.2473 ± 0.0007 Å
• α: 90°
• β: 110.215 ± 0.003°
• γ: 90°
• Cell volume: 781.92 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No