Information card for entry 4117852

Structure parameters

• Formula: C65 H65 Cl2 Mn2 N9 O15
• Calculated formula: C65 H65 Cl2 Mn2 N9 O15
• SMILES: [Mn]123(Oc4ccc5ccccc5c4C=[N]2C(C)(C)C([N]3=Cc2c3ccccc3ccc2O1)(C)C)[O]=C(O[Mn]123Oc4ccc5ccccc5c4C=[N]2C(C)(C)C([N]3=Cc2c3ccccc3ccc2O1)(C)C)CC[n+]1c2nc[nH]c(N)c2nc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC
• Title of publication: New Approach for Designing Single-Chain Magnets: Organization of Chains via Hydrogen Bonding between Nucleobases
• Authors of publication: Wei-Xiong Zhang; Takuya Shiga; Hitoshi Miyasaka; Masahiro Yamashita
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 6908 - 6911
• a: 12.7468 ± 0.0002 Å
• b: 15.0237 ± 0.0002 Å
• c: 18.0997 ± 0.0001 Å
• α: 65.771 ± 0.006°
• β: 81.564 ± 0.008°
• γ: 78.308 ± 0.008°
• Cell volume: 3087.41 ± 0.18 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.1266
• Residual factor for significantly intense reflections: 0.1008
• Weighted residual factors for significantly intense reflections: 0.2732
• Weighted residual factors for all reflections included in the refinement: 0.283
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No