Information card for entry 1565258

Structure parameters

• Formula: C60 H62 Fe2 N10 O32
• Calculated formula: C60 H62 Fe2 N10 O32
• SMILES: c1[nH+]ccn1CCCN1C(=O)c2ccc3c4c(C(=O)N(CCCn5c[nH+]cc5)C3=O)ccc(c24)C1=O.[n]12c3C(=O)O[Fe]452([n]2c(C(=O)O4)cccc2C(=O)O5)OC(=O)c1ccc3.c1(O)ccc(cc1)O.O.O.O.O.O.[n]12c3C(=O)O[Fe]452([n]2c(C(=O)O4)cccc2C(=O)O5)OC(=O)c1ccc3.O.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: 9.5665 ± 0.0006 Å
• b: 12.5265 ± 0.0011 Å
• c: 13.8746 ± 0.001 Å
• α: 87.51 ± 0.006°
• β: 84.392 ± 0.006°
• γ: 82.603 ± 0.006°
• Cell volume: 1640.1 ± 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: 0.0635
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No