Information card for entry 1573290

Structure parameters

• Formula: C42 H40 P2
• Calculated formula: C42 H40 P2
• SMILES: P(C#Cc1ccccc1C#CP(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C
• Title of publication: Pronounced electronic modulation of geometrically-regulated metalloenediyne cyclization.
• Authors of publication: Lindahl, Sarah E.; Metzger, Erin M.; Chen, Chun-Hsing; Pink, Maren; Zaleski, Jeffrey M.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 255 - 279
• a: 9.1022 ± 0.0006 Å
• b: 9.6658 ± 0.0007 Å
• c: 20.7479 ± 0.0013 Å
• α: 91.7747 ± 0.0018°
• β: 92.4701 ± 0.0018°
• γ: 102.405 ± 0.002°
• Cell volume: 1779.6 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections: 0.1878
• Weighted residual factors for significantly intense reflections: 0.1728
• Weighted residual factors for all reflections included in the refinement: 0.1878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No