Information card for entry 4116449

Structure parameters

• Formula: C21 H34 N8 Ni O8
• Calculated formula: C21 H28 N8 Ni O8
• SMILES: [Ni]123Oc4ccccc4C=[N]1[C@H](C(=O)N2[C@@H](Cc1[n]3c[nH]c1)C(=O)N)CCCNC(=[NH2+])N.O=C([O-])C.O.O.O.O
• Title of publication: The Sal-XH Motif for Metal-Mediated Oxidative DNA-Peptide Cross-Linking
• Authors of publication: Ann J. Stemmler; Cynthia J. Burrows
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 6956 - 6957
• a: 17.0767 ± 0.0003 Å
• b: 9.1342 ± 0.0003 Å
• c: 16.3666 ± 0.0005 Å
• α: 90°
• β: 101.481 ± 0.0016°
• γ: 90°
• Cell volume: 2501.81 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No