Information card for entry 1565255

Structure parameters

• Formula: C54 H52 Fe2 N10 O28
• Calculated formula: C54 H52 Fe2 N10 O28
• SMILES: C(N1C(=O)c2c3c4c(C(=O)N(CCCn5c[nH+]cc5)C(=O)c4cc2)ccc3C1=O)CC[n]1c[nH+]cc1.[n]12c3C(=O)O[Fe]452([n]2c(C(=O)O5)cccc2C(=O)O4)OC(=O)c1ccc3.O.O.O.O.[n]12c3C(=O)O[Fe]452([n]2c(C(=O)O5)cccc2C(=O)O4)OC(=O)c1ccc3.O.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: 15.9412 ± 0.0005 Å
• b: 13.2154 ± 0.0005 Å
• c: 14.3335 ± 0.0006 Å
• α: 90°
• β: 107.641 ± 0.004°
• γ: 90°
• Cell volume: 2877.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0845
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.1907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No