Information card for entry 7025375

Structure parameters

• Common name: RI2317
• Formula: C74 H98 Mn6 N6 O26 P2
• Calculated formula: C74 H98 Mn6 N6 O26 P2
• SMILES: c12c(cccc1)C(=[N]1[Mn]3(O2)(O[N]2[Mn]4(Oc5c(C=2CC)cccc5)([O]3[Mn]2([N](O4)=C(c3c(O2)cccc3)CC)(O1)OP(=O)c1ccccc1)([OH]C)[OH]C)[OH]C)CC.CO
• Title of publication: A new family of Mn6 SMMs using phosphinate ligands
• Authors of publication: Inglis, Ross; Dalgarno, Scott J.; Brechin, Euan K.
• Journal of publication: Dalton Transactions
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 20
• Pages of publication: 4826
• a: 12.258 ± 0.017 Å
• b: 13.083 ± 0.018 Å
• c: 13.767 ± 0.019 Å
• α: 98.28 ± 0.04°
• β: 97.92 ± 0.05°
• γ: 109.2 ± 0.03°
• Cell volume: 2022 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0531
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No