Information card for entry 4350599

Structure parameters

• Common name: 06064
• Formula: C12 H28 Cl2 Fe N2
• Calculated formula: C12 H28 Cl2 Fe N2
• SMILES: C1[N](C)(C(C)(C)C)[Fe]([N](C1)(C)C(C)(C)C)(Cl)Cl
• Title of publication: Self-assembly of the 2-His-1-carboxylate facial triad in mononuclear iron(II) and zinc(II) models of metalloenzyme active sites.
• Authors of publication: Friese, Seth J.; Kucera, Benjamin E.; Que, Jr, Lawrence; Tolman, William B.
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 20
• Pages of publication: 8003 - 8005
• a: 14.905 ± 0.003 Å
• b: 7.1436 ± 0.0015 Å
• c: 15.896 ± 0.003 Å
• α: 90°
• β: 92.735 ± 0.004°
• γ: 90°
• Cell volume: 1690.6 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No