Information card for entry 7036042

Structure parameters

• Formula: C30 H36 Cl5 Mn N3 O0
• Calculated formula: C30 H36 Cl5 Mn N3
• SMILES: c1(c(C)c(c(c(c1C)C[NH2+]c1ccccc1)C)C[NH2+]c1ccccc1)C[NH2+]c1ccccc1.Cl[Mn](Cl)([Cl-])[Cl-].[Cl-]
• Title of publication: Insights into the formation of chiral second sphere coordination complexes with aromatic tris amines: combined single crystal X-ray crystallography and molecular modeling analyses.
• Authors of publication: Yu, Hong-Cui; Li, Lei; Gao, Ji; Tong, Jian; Zheng, Wenxu; Cametti, Massimo; Famulari, Antonino; Meille, Stefano Valdo; Guo, Fang; Martí-Rujas, Javier
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 36
• Pages of publication: 15960 - 15965
• a: 14.7135 ± 0.0006 Å
• b: 14.7135 ± 0.0006 Å
• c: 14.7135 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3185.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No