Information card for entry 4102807

Structure parameters

• Formula: C87 H62 Cl9 Fe N10 O6
• Calculated formula: C87 H62 Cl9 Fe N10 O6
• SMILES: [Fe]1234n5c6=C7c8[n]1c(=C(c1n2c(cc1)C1=c2[n]3c(cc2)C(=c5cc6)c2ccccc2NC(=O)c2cccc(c2)CC(Cc2cccc(C(=O)Nc3c1cccc3)c2)C(=O)O4)c1ccccc1NC(=O)c1cccc(c1)CN(Cc1cccc(C(=O)Nc2c7cccc2)c1)Cc1cnccc1)cc8.C(Cl)(Cl)Cl.ClC(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: 16.1289 ± 0.0004 Å
• b: 17.596 ± 0.0005 Å
• c: 17.6291 ± 0.0005 Å
• α: 69.242 ± 0.001°
• β: 69.071 ± 0.001°
• γ: 73.957 ± 0.001°
• Cell volume: 4305.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0807
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.2088
• Weighted residual factors for all reflections included in the refinement: 0.2193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No