Information card for entry 4072361

Structure parameters

• Formula: C11 H13 N4 Ni O2.5
• Calculated formula: C11 H13 N4 Ni O2.5
• SMILES: [Ni]12(N(C(=O)c3[n]2ccn3C)c2ccccc2O1)[NH3].O
• Title of publication: Ring Opening of Organosilicon-Substituted Benzoxazolinone: A Convenient Route to Chelating Ureato and Carbamido Ligands
• Authors of publication: Wagler, Jörg; Hill, Anthony F.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 24
• Pages of publication: 6579
• a: 17.4537 ± 0.0007 Å
• b: 16.9011 ± 0.0005 Å
• c: 9.6894 ± 0.0004 Å
• α: 90°
• β: 123.441 ± 0.002°
• γ: 90°
• Cell volume: 2385.07 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0383
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No