Information card for entry 4084410

Structure parameters

• Formula: C32 H29 N3 O2
• Calculated formula: C32 H29 N3 O2
• SMILES: n1(C(=N\c2ccccc2C)/Nc2ccccc2C)c2c(cccc2C)c(C(=O)OC)c1c1ccccc1
• Title of publication: Depalladation of Neutral Monoalkyne- and Dialkyne-Inserted Palladacycles and Alkyne Insertion/Depalladation Reactions of Cationic Palladacycles Derived fromN,N′,N″-Triarylguanidines as Facile Routes for Guanidine-Containing Heterocycles/Carbocycles: Synthetic, Structural, and Mechanistic Aspects
• Authors of publication: Saxena, Priya; Thirupathi, Natesan; Nethaji, Munirathinam
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 19
• Pages of publication: 5554
• a: 8.8158 ± 0.0004 Å
• b: 10.3881 ± 0.0004 Å
• c: 30.0466 ± 0.001 Å
• α: 91.414 ± 0.003°
• β: 92.563 ± 0.004°
• γ: 106.655 ± 0.003°
• Cell volume: 2631.55 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0752
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No