Information card for entry 4022178

Structure parameters

• Formula: C18 H10 Cr N2 O6
• Calculated formula: C18 H10 Cr N2 O6
• SMILES: [Cr](C#[O])(C#[O])(C#[O])(C#[O])(C#[O])=C1N2N(C(=C1)c1ccccc1)C(=CC2=O)C
• Title of publication: Tautomerism-Dependent Ring Construction of N-Heterocyclic Compounds from the Reactions of 1-Alkynyl Fischer Carbene Complexes and Substituted Pyrazolinones
• Authors of publication: Zhaoyan Zheng; Zhengkun Yu; Ning Luo; Xiuwen Han
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 9695 - 9700
• a: 8.2698 ± 0.0008 Å
• b: 14.1014 ± 0.0014 Å
• c: 14.9278 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1740.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 0.841
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No