Information card for entry 4341472

Structure parameters

• Formula: C102 H96 Cu4 F12 N4 O2 P10 S
• Calculated formula: C102 H96 Cu4 F12 N4 O2 P10 S
• SMILES: [Cu]123[Cu]45([Cu]6(S14[Cu]([P](N[P]6(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](N[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](N[P]5(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](N[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O=C(C)C.O=C(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 14.9822 ± 0.0004 Å
• b: 16.5538 ± 0.0005 Å
• c: 21.8707 ± 0.0004 Å
• α: 96.934 ± 0.002°
• β: 94.5451 ± 0.0018°
• γ: 112.432 ± 0.003°
• Cell volume: 4930.5 ± 0.2 ų
• Cell temperature: 99.8 ± 0.5 K
• Ambient diffraction temperature: 99.8 ± 0.5 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: 0.0488
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No