Information card for entry 7160315

Structure parameters

• Formula: C90 H78 Ca3 Cl6 N6 O36 S12
• Calculated formula: C90 H78 Ca3 Cl6 N6 O36 S12
• Title of publication: ESIPT fluorescence turn-on sensors for detection of short chain inorganic polyphosphate in water.
• Authors of publication: Roy, Subhra Kanti; Moser, Sandra; Dürr-Mayer, Tobias; Hinkelmann, Rahel; Jessen, Henning J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 6
• Pages of publication: 1373 - 1379
• a: 15.316 ± 0.004 Å
• b: 18.777 ± 0.006 Å
• c: 21.258 ± 0.006 Å
• α: 104.191 ± 0.007°
• β: 108.995 ± 0.012°
• γ: 106.901 ± 0.009°
• Cell volume: 5126 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1101
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No