Information card for entry 4346568

Structure parameters

• Formula: C12 H10 N4 O2
• Calculated formula: C12 H10 N4 O2
• SMILES: c1(cc(ccc1)N(=O)=O)/C=N/Nc1ccccn1
• Title of publication: Toward hypoxia-selective rhenium and technetium tricarbonyl complexes.
• Authors of publication: North, Andrea J.; Hayne, David J.; Schieber, Christine; Price, Katherine; White, Anthony R.; Crouch, Peter J.; Rigopoulos, Angela; O'Keefe, Graeme J; Tochon-Danguy, Henri; Scott, Andrew M.; White, Jonathan M.; Ackermann, Uwe; Donnelly, Paul S.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 19
• Pages of publication: 9594 - 9610
• a: 23.9942 ± 0.0008 Å
• b: 5.5373 ± 0.0002 Å
• c: 16.7262 ± 0.0006 Å
• α: 90°
• β: 97.034 ± 0.003°
• γ: 90°
• Cell volume: 2205.57 ± 0.13 ų
• Cell temperature: 130 ± 0.2 K
• Ambient diffraction temperature: 130 ± 0.2 K
• Number of distinct elements: 4
• 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: 0.0761
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No