Information card for entry 7221860

Structure parameters

• Chemical name: Bis(2-amino-4-methylpydidinium) trichlorido(pyridine-2,6-dicarboxylato)ferrate(III) hydrate
• Formula: C19 H23 Cl3 Fe N5 O5
• Calculated formula: C19 H23 Cl3 Fe N5 O5
• SMILES: [Fe]12(Cl)(Cl)(Cl)OC(=O)c3[n]2c(ccc3)C(=O)O1.[nH+]1ccc(cc1N)C.c1[nH+]c(N)cc(c1)C.O
• Title of publication: Importance of polarization assisted/resonance assisted hydrogen bonding interactions and unconventional interactions in crystal formations of five new complexes bearing chelidamic acid through proton transfer mechanism
• Authors of publication: Mirzaei, Masoud; Eshtiagh-Hosseini, Hossein; shamsipur, mojtaba; Saeedi, Mahdi; Ardalani, Mehdi; Bauza, Antonio; Mague, Joel T.; Frontera, Antonio; Habibi, Morteza
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 10.0736 ± 0.0009 Å
• b: 11.177 ± 0.001 Å
• c: 11.6302 ± 0.0011 Å
• α: 87.916 ± 0.001°
• β: 79.547 ± 0.001°
• γ: 64.073 ± 0.001°
• Cell volume: 1156.77 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No