Information card for entry 4111394

Structure parameters

• Formula: C48 H26 N4 Zn
• Calculated formula: C48 H26 N4 Zn
• SMILES: [Zn]123[n]4c5c6c7c4c4=c8n1c(=C(c1[n]2c(=C(c2n3c(cc2)c5c2ccccc2c6ccc7c2ccccc42)c2ccccc2)cc1)c1ccccc1)cc8
• Title of publication: Controlling Both Ground- and Excited-State Thermal Barriers to Bergman Cyclization with Alkyne Termini Substitution
• Authors of publication: Mahendra Nath; Maren Pink; Jeffrey M. Zaleski
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 478 - 479
• a: 7.1219 ± 0.0007 Å
• b: 20.2661 ± 0.0019 Å
• c: 22.218 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3206.8 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No