Information card for entry 4346564

Structure parameters

• Formula: C12 H10 N4 O2
• Calculated formula: C12 H10 N4 O2
• SMILES: c1(ccc(cc1)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: 4.5731 ± 0.0003 Å
• b: 10.1399 ± 0.0005 Å
• c: 11.9298 ± 0.0006 Å
• α: 84.316 ± 0.004°
• β: 89.36 ± 0.004°
• γ: 87.516 ± 0.004°
• Cell volume: 549.94 ± 0.05 ų
• Cell temperature: 130 ± 0.2 K
• Ambient diffraction temperature: 130 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No