Information card for entry 7018328

Structure parameters

• Formula: C34 H34 Cl2 Mn N8 O12 S2
• Calculated formula: C34 H30 Cl2 Mn N8 O12 S2
• SMILES: C1[N]23Cc4[n]5c(ccc4)NC(NC(=O)c4ccccc4)=[S][Mn]435([n]3c1cccc3NC(NC(=O)c1ccccc1)=[S]4)([n]1c(C2)cccc1)OCl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O
• Title of publication: Co-ordination behaviour of a novel bisthiourea tripodal ligand: structural, spectroscopic and electrochemical properties of a series of transition metal complexes.
• Authors of publication: Saad, Fawaz A.; Buurma, Niklaas J.; Amoroso, Angelo J.; Knight, James C.; Kariuki, Benson M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 15
• Pages of publication: 4608 - 4617
• a: 14.846 ± 0.003 Å
• b: 11.049 ± 0.003 Å
• c: 23.882 ± 0.006 Å
• α: 90°
• β: 97.313 ± 0.009°
• γ: 90°
• Cell volume: 3885.6 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2603
• Residual factor for significantly intense reflections: 0.2481
• Weighted residual factors for significantly intense reflections: 0.5043
• Weighted residual factors for all reflections included in the refinement: 0.5138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.239
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No