Information card for entry 7015719

Structure parameters

• Formula: C16 H17 Fe N5 O S2
• Calculated formula: C16 H17 Fe N5 O S2
• SMILES: [Fe]123([OH]CC[N]2(Cc2[n]1cccc2)Cc1[n]3cccc1)(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: 8.4629 ± 0.0009 Å
• b: 11.5128 ± 0.0012 Å
• c: 19.611 ± 0.002 Å
• α: 90°
• β: 94.807 ± 0.003°
• γ: 90°
• Cell volume: 1904 ± 0.3 ų
• Cell temperature: 195 ± 2 K
• Ambient diffraction temperature: 195 ± 2 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 all reflections: 0.1677
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1705
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No