Information card for entry 7015389

Structure parameters

• Formula: C17 H24 Cl2 Mn N4 O
• Calculated formula: C17 H24 Cl2 Mn N4 O
• SMILES: [Mn]12(Cl)(Cl)([OH2])[NH](CC[N]2(Cc2[n]1c(ccc2)C)C)Cc1nc(ccc1)C
• 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: 11.3978 ± 0.0007 Å
• b: 8.7356 ± 0.0006 Å
• c: 20.5972 ± 0.0013 Å
• α: 90°
• β: 104.732 ± 0.001°
• γ: 90°
• Cell volume: 1983.4 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0791
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No