Information card for entry 4328855

Structure parameters

• Formula: C23 H21 Cl3 Mn2 N4 O12
• Calculated formula: C23 H21 Cl3 Mn2 N4 O12
• SMILES: [Mn]12(OCC[N]3[Mn](C#[O])([OH]CC[N]1=Cc1[n]2cccc1)([n]1c(C=3)cccc1)(C#[O])C#[O])(C#[O])(C#[O])C#[O].Cl(=O)(=O)(=O)[O-].ClCCl
• Title of publication: Macrocycle Formation by Proton-Template-Induced Dimerization of Complexes with (Alkoxoimino)pyridine
• Authors of publication: Celedonio M. Álvarez; Raúl García-Rodríguez; Jose M. Martín-Alvarez; Daniel Miguel; José A. Turiel
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 3938 - 3940
• a: 16.618 ± 0.006 Å
• b: 11.135 ± 0.004 Å
• c: 16.783 ± 0.006 Å
• α: 90°
• β: 93.731 ± 0.005°
• γ: 90°
• Cell volume: 3099 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No