Information card for entry 1546154

Structure parameters

• Formula: C23 H26 Mn N3 O2 S
• Calculated formula: C23 H26 Mn N3 O2 S
• SMILES: c12ccc(C)cc1C=[N]1C(C)(C)C(C)(C)[N]3=Cc4cc(C)ccc4O[Mn]13(N=C=S)O2
• Title of publication: Ferromagnetic Exchange Coupling in a Family of MnIII Salen-Type Schiff-Base Out-of-Plane Dimers
• Authors of publication: Kachi-Terajima, Chihiro; Ishii, Rikako; Tojo, Yoshiaki; Fukuda, Masato; Kitagawa, Yasutaka; Asaoka, Mizuki; Miyasaka, Hitoshi
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2017
• a: 15.9799 ± 0.0004 Å
• b: 15.253 ± 0.0004 Å
• c: 17.7327 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4322.2 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No