Information card for entry 1549323

Structure parameters

• Formula: C36 H26 Br2 N2 O8
• Calculated formula: C36 H26 Br2 N2 O8
• SMILES: Brc1ccc(/C=C/c2cc[nH+]cc2)cc1.Brc1ccc(/C=C/c2cc[nH+]cc2)cc1.OC(=O)c1c(C(=O)[O-])cc(c(c1)C(=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: 7.4131 ± 0.0015 Å
• b: 10.094 ± 0.002 Å
• c: 12.181 ± 0.002 Å
• α: 113.45 ± 0.03°
• β: 99.1 ± 0.03°
• γ: 101 ± 0.03°
• Cell volume: 792.6 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0651
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1193
• 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: No
• Has Fobs: No