Information card for entry 4332911

Structure parameters

• Common name: 05279yyy
• Formula: C104 H112 Cl8 Fe4 N4 O16
• Calculated formula: C104 H112 Cl8 Fe4 N4 O16
• SMILES: C1(c2c(cccc2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)=[O][Fe]234(N=O)[OH]5[Fe]67(N=O)([OH]2[Fe]28(N=O)([OH]6[Fe]5(O1)(N=O)([OH]42)[O]=C(O8)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[O]=C(c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)O7)[O]=C(O3)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.ClCCl.ClCCl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Mononitrosyl Iron Complexes Supported by Sterically Hindered Carboxylate Ligands
• Authors of publication: Klein, David P.; Young, Victor G.; Tolman, William B.; Que, Lawrence
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 20
• Pages of publication: 8006 - 8008
• a: 28.627 ± 0.006 Å
• b: 13.815 ± 0.003 Å
• c: 28.691 ± 0.006 Å
• α: 90°
• β: 113.068 ± 0.003°
• γ: 90°
• Cell volume: 10439 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1509
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No