Information card for entry 7219394

Structure parameters

• Formula: C36 H36 Fe N6 O6
• Calculated formula: C36 H36 Fe N6 O6
• SMILES: [cH]12[cH]3[cH]4[cH]5[c]1(/C=N/NC(=O)COc1c6c(cccn6)ccc1)[Fe]16782345[cH]2[c]8([cH]7[cH]6[cH]12)/C=N/NC(=O)COc1c2c(cccn2)ccc1.CO.CO
• Title of publication: Unprecedented ferrocene-quinoline conjugates: facile proton conduction via 1D helical water chains and selective chemosensor for Zn(II) ion in water
• Authors of publication: Ponniah S, Joseph; Barik, Subrat Kumar; Borthakur, Rosmita; Thakur, Arunabha; Garai, Bikash; Jana, Sourita; Ghosh, Sundargopal
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 10.6299 ± 0.0004 Å
• b: 11.4199 ± 0.0004 Å
• c: 14.0961 ± 0.0005 Å
• α: 101.184 ± 0.0017°
• β: 104.928 ± 0.0017°
• γ: 94.4 ± 0.0018°
• Cell volume: 1607.46 ± 0.1 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: 0.0645
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No