Information card for entry 4022180

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(=O)C=C2C
• 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: 9.1287 ± 0.0015 Å
• b: 9.5708 ± 0.0015 Å
• c: 10.035 ± 0.0016 Å
• α: 93.09 ± 0.003°
• β: 92.832 ± 0.003°
• γ: 97.417 ± 0.003°
• Cell volume: 866.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No