Information card for entry 1551912

Structure parameters

• Common name: [MsTpCu-SCPh3]
• Formula: C60 H67 B Cu N6 S
• Calculated formula: C60 H67 B Cu N6 S
• SMILES: [Cu]12(SC(c3ccccc3)(c3ccccc3)c3ccccc3)[n]3n(ccc3c3c(C)cc(cc3C)C)[BH](n3[n]1c(c1c(cc(C)cc1C)C)cc3)n1[n]2c(c2c(cc(cc2C)C)C)cc1.C(CCC)C
• Title of publication: A motif for reversible nitric oxide interactions in metalloenzymes
• Authors of publication: Shiyu Zhang; Marie M. Melzer; S. Nermin Sen; Nihan Celebi-Olcum; Timothy H. Warren
• Journal of publication: Nature Chemistry
• Year of publication: 2016
• Journal volume: 8
• Pages of publication: 663 - 669
• a: 12.1386 ± 0.0011 Å
• b: 12.3014 ± 0.0011 Å
• c: 19.1744 ± 0.0017 Å
• α: 76.241 ± 0.001°
• β: 77.026 ± 0.001°
• γ: 69.951 ± 0.001°
• Cell volume: 2580.2 ± 0.4 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: 0.1012
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No