Information card for entry 4314576

Structure parameters

• Formula: C92 H94 Mn8 N12 O30
• Calculated formula: C92 H94 Mn8 N12 O30
• SMILES: C1(CC)=[O][Mn]2345[O]=C(CC)O[Mn]678([n]9ccccc9C9(c%10[n](cccc%10)[Mn]%10%11%12([n]%13ccccc%13C%13(c%14[n](cccc%14)[Mn]%14([n]%15c(C(=[O]3)(c3[n]2cccc3)[O]7%14)cccc%15)([O]=C(CC)O%11)([O]9%12)[O]%10=%13)OC)OC(=O)CC)=[O]8)[O]=C(CC)O[Mn]237([n]8ccccc8C8(=[O]3)c3[n](cccc3)[Mn]39%10%11[n]%12c(C%13(c%14[n](cccc%14)[Mn]%14([n]%15c(C%16(c%17[n](cccc%17)[Mn](O1)([O]=C(CC)O2)([O]98)([O]=%16)[O]57)[O]%10%14)cccc%15)([O]=C(CC)O3)(OC(=O)CC)[O]%11=%13)OC)cccc%12)[O]46
• Title of publication: "Depolymerization" Approach in Mn Cluster Chemistry: Controlled Cleavage of a 1D Coordination Polymer Consisting of Mn8 Units in Its Constituent, Discrete Mn8 Complex
• Authors of publication: Constantinos C. Stoumpos; Olivier Roubeau; Guillem Aromí; Anastasios J. Tasiopoulos; Vassilios Nastopoulos; Albert Escuer; Spyros P. Perlepes
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 359 - 361
• a: 11.4032 ± 0.0003 Å
• b: 15.4674 ± 0.0004 Å
• c: 16.4846 ± 0.0003 Å
• α: 74.0197 ± 0.0019°
• β: 88.5952 ± 0.0017°
• γ: 86.895 ± 0.002°
• Cell volume: 2790.92 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No