Information card for entry 7029038

Structure parameters

• Formula: C78 H62 Mn6 N4 O22
• Calculated formula: C78 H62 Mn6 N4 O22
• SMILES: C1(c2ccccc2)=[O][Mn]234([N]#CC)[O]56[Mn]789([O]2C(=[O][Mn]2%10%11([N]#CC)[O]7%12[Mn]75([O]2C(=[O]4)c2ccccc2)([O]=C(c2ccccc2)O%11)[O]=C(O[Mn]26([N]#CC)([O]7C(c4ccccc4)=[O][Mn]%12([N]#CC)([O]=C(O8)c4ccccc4)([O]9C(c4ccccc4)=[O]2)[O]=C(c2ccccc2)O%10)[O]=C(c2ccccc2)O3)c2ccccc2)c2ccccc2)O1
• Title of publication: Efficient synthesis of manganese(ii) carboxylates: from a trinuclear cluster [Mn3(PhCO2)6(THF)4] to a unique [Mn(PhCO2)2]n chiral 3D network.
• Authors of publication: Kornowicz, Arkadiusz; Komorski, Szymon; Wróbel, Zbigniew; Justyniak, Iwona; Nedelko, Natalia; Slawska-Waniewska, Anna; Balawender, Robert; Lewiński, Janusz
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 8
• Pages of publication: 3048 - 3051
• a: 17.5001 ± 0.0002 Å
• b: 18.4522 ± 0.0002 Å
• c: 24.6381 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7956.02 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No