Information card for entry 4084163

Structure parameters

• Formula: C13 H8 N2 O5
• Calculated formula: C13 H8 N2 O5
• SMILES: C(=O)(c1ccc(cc1)N(=O)=O)c1ccc(cc1)N(=O)=O
• Title of publication: Synthesis, Structural Characterization, and Catalytic Evaluation of Phosphinoferrocene Ligands Bearing Extended Urea-Amide Substituents
• Authors of publication: Solařová, Hana; Císařová, Ivana; Štěpnička, Petr
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 15
• Pages of publication: 4131
• a: 12.8221 ± 0.0005 Å
• b: 31.0744 ± 0.0009 Å
• c: 6.0751 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2420.56 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No