Information card for entry 1543471

Structure parameters

• Formula: C24 H8.75 K4 O9.125
• Calculated formula: C24 H8.75 K4 O9.125
• SMILES: C(=O)(c1ccc2c3c1c(C(=O)[O-])ccc3c1c3c(c(cc1)C(=O)[O-])c(ccc23)C(=O)[O-])[O-].O.[K+].[K+].[K+].[K+]
• Title of publication: Coordination-Driven Fluorescent J-Aggregates in a Perylenetetracarboxylate-Based MOF: Permanent Porosity and Proton Conductivity
• Authors of publication: Sikdar, Nivedita; Dutta, Dipak; Haldar, Ritesh; Ray, Turjya; Hazra, Arpan; Bhattacharyya, Aninda Jiban; Maji, Tapas Kumar
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2016
• Journal volume: 120
• Journal issue: 25
• Pages of publication: 13622
• a: 14.7 ± 0.005 Å
• b: 14.543 ± 0.005 Å
• c: 22.914 ± 0.005 Å
• α: 90°
• β: 100.884 ± 0.005°
• γ: 90°
• Cell volume: 4810 ± 3 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 4
• 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: 0.0813
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.2024
• Weighted residual factors for all reflections included in the refinement: 0.2115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No