Information card for entry 7106556

Structure parameters

• Common name: [Fe12a(C16)(Py)2](125)
• Formula: C62 H96 Fe N4 O8
• Calculated formula: C62 H96 Fe N4 O8
• SMILES: [Fe]123(OC(=C(C=[N]2c2cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)cc2[N]3=CC(=C(O1)C)C(=O)OCC)C(=O)OCC)C)([n]1ccccc1)[n]1ccccc1
• Title of publication: Cooperative spin transition in a lipid layer like system
• Authors of publication: Stephan Schlamp; Birgit Weber; Anil D. Naik; Yann Garcia
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 7152
• a: 9.091 ± 0.0003 Å
• b: 9.918 ± 0.0003 Å
• c: 34.352 ± 0.0011 Å
• α: 90.0897 ± 0.0019°
• β: 93.55 ± 0.002°
• γ: 101.84 ± 0.0015°
• Cell volume: 3025.29 ± 0.17 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1114
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No