Information card for entry 1551913

Structure parameters

• Common name: MsTpCuNOSCPh3
• Formula: C67 H65 B Cu F2 N7 O S
• Calculated formula: C67 H65 B Cu F2 N7 O S
• SMILES: [Cu]12([n]3c(c4c(cc(cc4C)C)C)ccn3[BH](n3[n]1c(cc3)c1c(C)cc(cc1C)C)n1[n]2c(cc1)c1c(C)cc(cc1C)C)[N](SC(c1ccccc1)(c1ccccc1)c1ccccc1)=O.Fc1ccccc1.c1ccccc1F
• 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: 40.0234 ± 0.0005 Å
• b: 13.3815 ± 0.0002 Å
• c: 26.2403 ± 0.0003 Å
• α: 90°
• β: 125.333 ± 0.001°
• γ: 90°
• Cell volume: 11465 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1247
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.1954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No