Information card for entry 1551914

Structure parameters

• Common name: iPr2TpCuCNArMe2
• Formula: C19 H26.5 B0.5 Cl2 Cu0.5 N3.5
• Calculated formula: C19 H26.5 B0.5 Cl2 Cu0.5 N3.5
• 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: 12.6639 ± 0.0004 Å
• b: 15.4161 ± 0.0005 Å
• c: 22.4366 ± 0.0008 Å
• α: 90°
• β: 92.779 ± 0.002°
• γ: 90°
• Cell volume: 4375.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No