Information card for entry 7101084

Structure parameters

• Formula: C49 H56 F6 Fe N7 O3 S
• Calculated formula: C46 H49 F6 Fe N7 O3 S
• SMILES: [Fe]123(Sc4c(NC(=O)C(F)(F)F)cccc4NC(=O)C(F)(F)F)(N4C5=CC6=[N]3C(=CC3N2C(C=C2[N]1=C(C=C4C(=C5CC)CC)C(=C2CC)CC)=C(C=3CC)CC)C(=C6CC)CC)N=O
• Title of publication: The first structurally characterized nitrosyl heme thiolate model complex
• Authors of publication: G. Richter-Addo; Lin Cheng.; Douglas R. Powell; Nan Xu.
• Journal of publication: Chemical Communications
• Year of publication: 2006
• a: 9.181 ± 0.005 Å
• b: 12.455 ± 0.007 Å
• c: 21.261 ± 0.012 Å
• α: 98.573 ± 0.009°
• β: 94.08 ± 0.009°
• γ: 99.425 ± 0.009°
• Cell volume: 2360 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No