Information card for entry 4088006

Structure parameters

• Formula: C34 H31 N O4
• Calculated formula: C34 H31 N O4
• SMILES: n1(cc(c(c1c1ccc(cc1)C)c1ccccc1)C(=O)c1ccc(cc1)C)c1cc(OC)c(OC)c(OC)c1
• Title of publication: Reactions of Zirconocene‒1-Aza-1,3-diene Complexes with Acyl Cyanides: Substrate-Dependent Synthesis of Acyl- or Non-Acyl-Substituted Pyrroles
• Authors of publication: Xiong, Meijun; Yu, Shasha; Xie, Xin; Li, Shi; Liu, Yuanhong
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 23
• Pages of publication: 5597
• a: 10.2739 ± 0.0011 Å
• b: 11.7595 ± 0.0013 Å
• c: 11.7723 ± 0.0013 Å
• α: 76.562 ± 0.002°
• β: 83.01 ± 0.002°
• γ: 88.457 ± 0.002°
• Cell volume: 1373.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No