Information card for entry 4102808

Structure parameters

• Formula: C92 H68 Cl12 Fe N12 O4 S0
• Calculated formula: C92 H68 Cl12 Fe N12 O4
• SMILES: n12c3=C4c5[n]6c(=C7c8n9c(cc8)C8=c%10[n]%11c(cc%10)C(=c1cc3)c1ccccc1NC(=O)c1cccc(c1)CN(Cc1cccc(C(=O)Nc3c4cccc3)c1)Cc1ccc[n](c1)[Fe]269%11[n]1cccc(c1)CN(Cc1cccc(C(=O)Nc2c8cccc2)c1)Cc1cccc(C(=O)Nc2c7cccc2)c1)cc5.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Characterization of a Six-Coordinate Ferrous High-Spin Heme with Both Intramolecular Axial Carboxylic Acid and Pyridine
• Authors of publication: Ismail Hijazi; Thierry Roisnel; Pascale Even-Hernandez; Eric Furet; Jean-François Halet; Olivier Cador; Bernard Boitrel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 10652 - 10653
• a: 14.3242 ± 0.0006 Å
• b: 16.2707 ± 0.0009 Å
• c: 19.9354 ± 0.001 Å
• α: 90°
• β: 110.157 ± 0.003°
• γ: 90°
• Cell volume: 4361.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1089
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No