Information card for entry 7002357

Structure parameters

• Formula: C9 H12 Cl N3 O4
• Calculated formula: C9 H12 Cl N3 O4
• SMILES: Oc1ccc(N(=O)=O)cc1C(=O)NCC[NH3+].[Cl-]
• Title of publication: Unusual metal coordination chemistry from an amino-amide derivative of 4-nitrophenol, a surprising ligand
• Authors of publication: McGinley, John; McKee, Vickie; Toftlund, Hans; Walsh, John M. D.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 39
• Pages of publication: 8406 - 8412
• a: 5.8346 ± 0.0005 Å
• b: 8.1575 ± 0.0008 Å
• c: 11.8171 ± 0.0011 Å
• α: 105.349 ± 0.001°
• β: 92.164 ± 0.001°
• γ: 91.274 ± 0.001°
• Cell volume: 541.69 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No