Information card for entry 7004722

Structure parameters

• Formula: C62 H82 Mn6 N6 O22
• Calculated formula: C62 H82 Mn6 N6 O22
• SMILES: C[O]12[Mn]3456[O]7[Mn]89([N](=C(CC)c%10c(O8)cccc%10)O3)([N](=C(c3c(O9)cccc3)CC)O4)O[N]3=C(CC)c4c(O[Mn]173([OH]C)[O](C)[Mn]1372[O]2[Mn]89([N](=C(c%10c(cccc%10)O8)CC)O3)([N](=C(c3c(cccc3)O9)CC)O7)O[N]3[Mn]2([O]51C)([O]6C)(Oc1ccccc1C=3CC)[OH]C)cccc4.CO.CO
• Title of publication: New structural types and different oxidation levels in the family of Mn6-oxime single-molecule magnets
• Authors of publication: Jones, Leigh F.; Inglis, Ross; Cochrane, Martyn E.; Mason, Kevin; Collins, Anna; Parsons, Simon; Perlepes, Spyros P.; Brechin, Euan K.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 44
• Pages of publication: 6205 - 6210
• a: 10.8003 ± 0.0003 Å
• b: 12.6691 ± 0.0003 Å
• c: 14.5319 ± 0.0004 Å
• α: 109.587 ± 0.001°
• β: 95.737 ± 0.002°
• γ: 110.027 ± 0.001°
• Cell volume: 1707.47 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0603
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections: 0.1065
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9378
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No