Information card for entry 7011797

Structure parameters

• Formula: C16 H14 N2 O
• Calculated formula: C16 H14 N2 O
• SMILES: O=C(N(c1c(cccc1C)C)C#N)c1ccccc1
• Title of publication: Synthesis, structures and properties of bis(carbodiimido) complexes of Ni(ii), Pd(ii) and Pt(ii)
• Authors of publication: Kim, Yong-Joo; Joo, Young-Seon; Han, Jin-Taek; Han, Won Seok; Lee, Soon W.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 18
• Pages of publication: 3611
• a: 7.57 ± 0.002 Å
• b: 15.073 ± 0.006 Å
• c: 24.035 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2742.5 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2009
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1839
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No