Information card for entry 2021056

Structure parameters

• Chemical name: 4,4'-(2,4,8,10-Tetraoxa-3,9-diboraspiro[5.5]undecane-3,9-diyl)dibenzonitrile
• Formula: C19 H16 B2 N2 O4
• Calculated formula: C19 H16 B2 N2 O4
• SMILES: O1CC2(COB1c1ccc(cc1)C#N)COB(OC2)c1ccc(cc1)C#N
• Title of publication: Supramolecular arrangement and photophysical properties of a dinuclear cyanophenylboronic acid ester
• Authors of publication: Cárdenas-Valenzuela, A. Jaquelin; Baldenebro-López, Jesús; Guerrero-Álvarez, Jorge A.; Höpfl, Herbert; Glossman-Mitnik, Daniel; Campos-Gaxiola, José J.; Cruz-Enríquez, Adriana
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 4
• a: 14.2967 ± 0.0014 Å
• b: 11.5113 ± 0.0009 Å
• c: 11.0913 ± 0.0009 Å
• α: 90°
• β: 105.465 ± 0.01°
• γ: 90°
• Cell volume: 1759.2 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.08
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes