Information card for entry 7016645

Structure parameters

• Formula: C40 H56 Mn2 N4 O12 P4
• Calculated formula: C40 H56 Mn2 N4 O12 P4
• SMILES: C1C[N]23CC[N]45CC[O]1[Mn]135(OP(=O)(C2)c2ccccc2)[O]=P(C4)(c2ccccc2)O[Mn]2345[N]6(CC[O]3CC[N]2(CC6)CP(c2ccccc2)(=[O]5)O1)CP(=O)(c1ccccc1)O4.O.O
• Title of publication: Mn(2+) complexes of 1-oxa-4,7-diazacyclononane based ligands with acetic, phosphonic and phosphinic acid pendant arms: Stability and relaxation studies.
• Authors of publication: Drahoš, Bohuslav; Pniok, Miroslav; Havlíčková, Jana; Kotek, Jan; Císařová, Ivana; Hermann, Petr; Lukeš, Ivan; Tóth, Eva
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 39
• Pages of publication: 10131 - 10146
• a: 7.8641 ± 0.001 Å
• b: 9.9409 ± 0.0014 Å
• c: 15.085 ± 0.002 Å
• α: 80.556 ± 0.005°
• β: 87.468 ± 0.005°
• γ: 76.778 ± 0.004°
• Cell volume: 1132.4 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No