Information card for entry 4102806

Structure parameters

• Formula: C85 H58 Fe N10 O8
• Calculated formula: C85 H58 Fe N10 O8
• SMILES: [Fe]12345n6c7=C8c9[n]1c(=C(c1n2c(cc1)C1=c2[n]3c(cc2)C(=c6cc7)c2ccccc2NC(=O)c2cc(ccc2)CN(Cc2cc(C(=O)Nc3c1cccc3)ccc2)Cc1ccc[n]5c1)c1ccccc1NC(=O)c1cccc(c1)CC(Cc1cccc(C(=O)Nc2c8cccc2)c1)(C(=O)[O-])C(=O)O4)cc9
• 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: 50.7473 ± 0.0015 Å
• b: 50.7473 Å
• c: 21.4124 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 47755 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1452
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 0.769
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No