Information card for entry 7011382

Structure parameters

• Formula: C29 H26 Mn N3 O2 S
• Calculated formula: C29 H26 Mn N3 O2 S
• SMILES: [Mn]123(Oc4ccc5ccccc5c4C=[N]2C(C)(C)C([N]3=Cc2c3ccccc3ccc2O1)(C)C)N=C=S
• Title of publication: Out-of-plane dimers of Mn(III) quadridentate Schiff-base complexes with saltmen2− and naphtmen2− ligands: structure analysis and ferromagnetic exchange
• Authors of publication: Hitoshi Miyasaka; Rodolphe Clérac; Tomohiko Ishii; Ho-Chol Chang; Susumu Kitagawa; Masahiro Yamashita
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 7
• Pages of publication: 1528 - 1534
• a: 14.2464 ± 0.0003 Å
• b: 13.1533 ± 0.0006 Å
• c: 14.3675 ± 0.0003 Å
• α: 90°
• β: 109.676 ± 0.0005°
• γ: 90°
• Cell volume: 2535.09 ± 0.14 ų
• Cell temperature: 293.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.1821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.726
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No