Information card for entry 4512715

Structure parameters

• Formula: C45 H44 Br2 Mn N10 O2
• Calculated formula: C45 H44 Br2 Mn N10 O2
• 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: 8.0468 ± 0.0008 Å
• b: 10.9174 ± 0.0011 Å
• c: 23.914 ± 0.003 Å
• α: 90°
• β: 96.61 ± 0.0013°
• γ: 90°
• Cell volume: 2086.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0736
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No