Information card for entry 1546146

Structure parameters

• Formula: C21 H20 Cl2 Mn N3 O2 S
• Calculated formula: C21 H20 Cl2 Mn N3 O2 S
• SMILES: c12ccc(cc1C=[N]1C(C)(C)C(C)(C)[N]3=Cc4cc(ccc4O[Mn]13(N=C=S)O2)Cl)Cl
• 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: 7.8995 ± 0.0004 Å
• b: 19.6273 ± 0.0011 Å
• c: 14.075 ± 0.0008 Å
• α: 90°
• β: 103.223 ± 0.001°
• γ: 90°
• Cell volume: 2124.4 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No