Information card for entry 4512716

Structure parameters

• Formula: C18 H16 I2 Mn N4
• Calculated formula: C18 H16 I2 Mn N4
• SMILES: c12c3cccc1ccc[n]2[Mn]1(I)([NH2]3)(I)[NH2]c2c3c(ccc2)ccc[n]13
• Title of publication: Rationalization of Noncovalent Interactions within Six New MII/8-Aminoquinoline Supramolecular Complexes (MII= Mn, Cu, and Cd): A Combined Experimental and Theoretical DFT Study
• Authors of publication: Mirzaei, Masoud; Eshtiagh-Hosseini, Hossein; Bolouri, Zahra; Rahmati, Zahra; Esmaeilzadeh, Atefeh; Hassanpoor, Azam; Bauza, Antonio; Ballester, Pablo; Barceló-Oliver, Miquel; Mague, Joel T.; Notash, Behrouz; Frontera, Antonio
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 1351
• a: 15.35 ± 0.003 Å
• b: 7.2871 ± 0.0015 Å
• c: 16.305 ± 0.003 Å
• α: 90°
• β: 95.95 ± 0.03°
• γ: 90°
• Cell volume: 1814 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No