Information card for entry 7015716

Structure parameters

• Formula: C30 H38 Fe4 N30 O4
• Calculated formula: C30 H38 Fe4 N30 O4
• SMILES: c1[n]2c(ccc1)C[N]13Cc4cccc[n]4[Fe]423([O](CC1)[Fe]1([N](=N#N)[Fe]2([N]1=N#N)(N=N#N)([O]1CC[N]35Cc6cccc[n]6[Fe]15([n]1c(C3)cccc1)([O]2C)N=N#N)N=N#N)(N=N#N)([O]4C)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: 13.78 ± 0.004 Å
• b: 13.921 ± 0.004 Å
• c: 22.471 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4311 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1369
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 0.82
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No