Information card for entry 1546151

Structure parameters

• Formula: C20 H20 Br2 Mn N5 O2
• Calculated formula: C20 H20 Br2 Mn N5 O2
• SMILES: Brc1ccc2O[Mn]34(Oc5c(C=[N]4C(C([N]3=Cc2c1)(C)C)(C)C)cc(Br)cc5)N=N#N
• 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: 8.1 ± 0.005 Å
• b: 11.44 ± 0.007 Å
• c: 12.45 ± 0.007 Å
• α: 71.154 ± 0.013°
• β: 73.375 ± 0.014°
• γ: 86.565 ± 0.016°
• Cell volume: 1045.5 ± 1.1 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No