Information card for entry 1546158

Structure parameters

• Formula: C23 H26 Mn N3 O4 S
• Calculated formula: C23 H26 Mn N3 O4 S
• SMILES: [Mn]123(Oc4ccc(OC)cc4C=[N]2C(C)(C)C([N]3=Cc2cc(OC)ccc2O1)(C)C)N=C=S
• 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: 8.7807 ± 0.0014 Å
• b: 14.932 ± 0.0016 Å
• c: 17.271 ± 0.003 Å
• α: 90°
• β: 102.122 ± 0.006°
• γ: 90°
• Cell volume: 2214 ± 0.6 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No