Information card for entry 1549330

Structure parameters

• Formula: C36 H26 Cl2 N2 O8
• Calculated formula: C36 H26 Cl2 N2 O8
• SMILES: Clc1cccc(/C=C/c2cc[nH+]cc2)c1.Clc1cc(/C=C/c2cc[nH+]cc2)ccc1.O=C([O-])c1cc(c(C(=O)[O-])cc1C(=O)O)C(=O)O
• Title of publication: 1,2,4,5-Benzenetetracarboxylic acid: a versatile hydrogen bonding template for controlling the regioselective topochemical synthesis of head-to-tail photodimers from stilbazole derivatives.
• Authors of publication: Ortega, Gabriela; Hernández, Jesús; González, Teresa; Dorta, Romano; Briceño, Alexander
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2018
• Journal volume: 17
• Journal issue: 5
• Pages of publication: 670 - 680
• a: 9.773 ± 0.002 Å
• b: 10.033 ± 0.002 Å
• c: 16.112 ± 0.003 Å
• α: 90°
• β: 97.83 ± 0.03°
• γ: 90°
• Cell volume: 1565.1 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0709
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No