Information card for entry 1551754

Structure parameters

• Formula: C61 H66 N4 Si
• Calculated formula: C61 H66 N4 Si
• SMILES: C(#CC1=c2ccc(=C(c3ccc(n3)=C(c3[nH]c(cc3)C(=c3nc1cc3)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C#Cc1ccccc1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)[nH]2)[Si](C)(C)C
• Title of publication: Synthesis and Crystal Structure of 5,15-Bis(3,5-di-tert-butylphenyl)-10-(phenylethynyl)-20-(trimethylsilylethynyl)porphyrin
• Authors of publication: SINGH, Atul P.; KIM, Hee-Joon
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2010
• Journal volume: 26
• Pages of publication: 23
• a: 8.9729 ± 0.001 Å
• b: 19.167 ± 0.002 Å
• c: 20.763 ± 0.002 Å
• α: 65.932 ± 0.002°
• β: 81.356 ± 0.002°
• γ: 86.051 ± 0.002°
• Cell volume: 3223.3 ± 0.6 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.1474
• Residual factor for significantly intense reflections: 0.098
• Weighted residual factors for significantly intense reflections: 0.2531
• Weighted residual factors for all reflections included in the refinement: 0.2801
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No