Information card for entry 7018006

Structure parameters

• Formula: C34 H37 Cl2 Mn N7 O9
• Calculated formula: C34 H37 Cl2 Mn N7 O9
• SMILES: c1cccc2C[N]34Cc5cccc[n]5[Mn]54([n]12)([N](CC3)=Cc1c(c(cc(c1)C(C)(C)C)c1[nH]c2c(cccc2)[nH+]1)O5)OCl(=O)(=O)=O.C(#N)C.[O-]Cl(=O)(=O)=O
• Title of publication: Influence of second sphere hydrogen bonding interaction on a manganese(ii)-aquo complex.
• Authors of publication: Ghachtouli, Sanae El; Guillot, Régis; Dorlet, Pierre; Anxolabéhère-Mallart, Elodie; Aukauloo, Ally
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 6
• Pages of publication: 1675 - 1677
• a: 9.4655 ± 0.0005 Å
• b: 13.8053 ± 0.0007 Å
• c: 27.3775 ± 0.0015 Å
• α: 90°
• β: 94.84 ± 0.002°
• γ: 90°
• Cell volume: 3564.8 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• 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: 0.1017
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.2117
• Weighted residual factors for all reflections included in the refinement: 0.231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No