Information card for entry 7015721

Structure parameters

• Formula: C16 H17 Mn N5 O S2
• Calculated formula: C16 H17 Mn N5 O S2
• SMILES: [Mn]123([n]4ccccc4C[N]1(Cc1[n]2cccc1)CC[OH]3)(N=C=S)N=C=S
• Title of publication: Monomeric, trimeric, and tetrameric transition metal complexes (Mn, Fe, Co) containing N,N-bis(2-pyridylmethyl)-2-aminoethanol/-ate: preparation, crystal structure, molecular magnetism and oxidation catalysis.
• Authors of publication: Shin, Jong Won; Rowthu, Sankara Rao; Hyun, Min Young; Song, Young Joo; Kim, Cheal; Kim, Bong Gon; Min, Kil Sik
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 21
• Pages of publication: 5762 - 5773
• a: 8.3632 ± 0.0012 Å
• b: 11.6074 ± 0.0017 Å
• c: 9.7721 ± 0.0014 Å
• α: 90°
• β: 93.997 ± 0.003°
• γ: 90°
• Cell volume: 946.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No