Information card for entry 4341477

Structure parameters

• Formula: C84 H82 Cu3 F6 I2 N3 O6 P7
• Calculated formula: C84 H82 Cu3 F6 I2 N3 O3 P7
• Title of publication: Assembly, Structure, and Reactivity of Cu4S and Cu3S Models for the Nitrous Oxide Reductase Active Site, CuZ*.
• Authors of publication: Johnson, Brittany J.; Lindeman, Sergey V.; Mankad, Neal P.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 19
• Pages of publication: 10611 - 10619
• a: 13.0898 ± 0.0006 Å
• b: 18.5702 ± 0.001 Å
• c: 19.7003 ± 0.001 Å
• α: 107.339 ± 0.0016°
• β: 101.442 ± 0.0015°
• γ: 98.139 ± 0.0016°
• Cell volume: 4376 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1045
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No