Information card for entry 7015720

Structure parameters

• Formula: C14 H16 Mn N9 O
• Calculated formula: C14 H16 Mn N9 O
• SMILES: [Mn]123(OCC[N]2(Cc2cccc[n]12)Cc1cccc[n]31)(N=N#N)N=N#N
• 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: 8.6742 ± 0.0008 Å
• b: 13.3698 ± 0.0013 Å
• c: 13.6701 ± 0.0012 Å
• α: 90°
• β: 98.15 ± 0.002°
• γ: 90°
• Cell volume: 1569.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No