Information card for entry 1565256

Structure parameters

• Formula: C66 H54 Fe2 N12 O30
• Calculated formula: C66 H54 Fe2 N12 O30
• SMILES: [n]12c3cccc1C(=O)O[Fe]142([n]2c(cccc2C(=O)O4)C(=O)O1)OC3=O.O=C1N(CCCn2c[nH+]cc2)C(=O)c2ccc3c4c(C(=O)N(CCCn5c[nH+]cc5)C3=O)ccc1c24.c1(cc(N(=O)=O)ccc1)O.O.O.[n]12c3C(=O)O[Fe]452([n]2c(C(=O)O4)cccc2C(=O)O5)OC(=O)c1ccc3.N(=O)(=O)c1cc(ccc1)O.O.O
• Title of publication: Detection of hydroxyaromatics in a superior manner by a water soluble fluorescent iron-complex
• Authors of publication: Singh, Munendra Pal; Baruah, Jubaraj B.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 504
• Pages of publication: 119467
• a: 9.1151 ± 0.0004 Å
• b: 13.703 ± 0.0012 Å
• c: 15.2454 ± 0.0008 Å
• α: 103.581 ± 0.006°
• β: 90.573 ± 0.004°
• γ: 106.205 ± 0.006°
• Cell volume: 1771.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.074
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1784
• Weighted residual factors for all reflections included in the refinement: 0.2018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No