Information card for entry 7112380

Structure parameters

• Formula: C54 H44 N4 Pt Si2
• Calculated formula: C54 H44 N4 Pt Si2
• SMILES: [Pt]123[n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4c(c5C#C[Si](C)(C)C)C#C[Si](C)(C)C)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1
• Title of publication: Spin-state control of thermal and photochemical Bergman cyclization.
• Authors of publication: Boerner, Leigh J. K.; Pink, Maren; Park, Hyunsoo; LeSueur, Amanda; Zaleski, Jeffrey M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 21
• Pages of publication: 2145 - 2147
• a: 11.7158 ± 0.001 Å
• b: 12.6374 ± 0.0011 Å
• c: 17.109 ± 0.0014 Å
• α: 73.831 ± 0.002°
• β: 89.353 ± 0.002°
• γ: 68.496 ± 0.002°
• Cell volume: 2251.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0385
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7108938
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No