Information card for entry 4512719

Structure parameters

• Chemical name: <i>cis</i>Bis(thiocyananato-κ<i>N</i>)bis(8-aminoquinoline-κ^2^ <i>N,N'</i>)manganese(II)
• Formula: C20 H16 Mn N6 S2
• Calculated formula: C20 H16 Mn N6 S2
• SMILES: [Mn]12([n]3cccc4cccc([NH2]1)c34)([n]1cccc3cccc([NH2]2)c13)(N=C=S)N=C=S
• 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: 8.4622 ± 0.0007 Å
• b: 14.4899 ± 0.0013 Å
• c: 32.093 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3935.1 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No