Information card for entry 7015391

Structure parameters

• Formula: C28 H40 Cl6 Mn3 N8 O2
• Calculated formula: C28 H40 Cl6 Mn3 N8 O2
• SMILES: c1[n]2c(C[NH]3CC[NH]4Cc5[n](cccc5)[Mn]234(Cl)[OH2])ccc1.Cl[Mn](Cl)([Cl-])[Cl-].c1cccc2C[NH]3CC[NH]4Cc5[n](cccc5)[Mn]34([n]12)(Cl)[OH2]
• Title of publication: Structural characterization of manganese and iron complexes with methylated derivatives of bis(2-pyridylmethyl)-1,2-ethanediamine reveals unanticipated conformational flexibility.
• Authors of publication: Coates, Cristina M.; Hagan, Kenton; Mitchell, Casey A.; Gorden, John D.; Goldsmith, Christian R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 16
• Pages of publication: 4048 - 4058
• a: 28.4241 ± 0.0012 Å
• b: 8.5365 ± 0.0004 Å
• c: 19.0616 ± 0.0009 Å
• α: 90°
• β: 122.735 ± 0.001°
• γ: 90°
• Cell volume: 3890.6 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No