Information card for entry 7004367

Structure parameters

• Formula: C36 H52 Mn N5 O2
• Calculated formula: C36 H52 Mn N5 O2
• SMILES: [Mn]123(Oc4c(C=[N]2[C@H]2[C@H]([N]3=Cc3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)CCCC2)cc(cc4C(C)(C)C)C(C)(C)C)N=N#N
• Title of publication: X-Ray crystal structures of five-coordinate (salen)MnN3 derivatives and their binding abilities towards epoxides: chemistry relevant to the epoxide–CO2 copolymerization process
• Authors of publication: Darensbourg, Donald J.; Frantz, Eric B.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 37
• Pages of publication: 5031 - 5036
• a: 17.772 ± 0.003 Å
• b: 11.5307 ± 0.0019 Å
• c: 18.53 ± 0.003 Å
• α: 90°
• β: 112.178 ± 0.003°
• γ: 90°
• Cell volume: 3516.3 ± 1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No