Information card for entry 1557145

Structure parameters

• Formula: C28 H26 N O4 P
• Calculated formula: C28 H26 N O4 P
• SMILES: c1ccc2c3c1ccc1c3c(cc2)c(cc1)C(=O)NC(P(=O)(OCC)OCC)c1ccccc1
• Title of publication: Mechanofluorochromism of pyrene-derived amidophosphonates.
• Authors of publication: Hirai, Yuichi; Wrona-Piotrowicz, Anna; Zakrzewski, Janusz; Brosseau, Arnaud; Guillot, Régis; Métivier, Rémi; Allain, Clémence
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2020
• Journal volume: 19
• Journal issue: 2
• Pages of publication: 229 - 234
• a: 9.7414 ± 0.0005 Å
• b: 10.2898 ± 0.0005 Å
• c: 13.4571 ± 0.0006 Å
• α: 110.284 ± 0.001°
• β: 109.513 ± 0.001°
• γ: 90.732 ± 0.001°
• Cell volume: 1179.9 ± 0.1 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 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: 0.0382
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No