Information card for entry 4024431

Structure parameters

• Formula: C88 H96 Zr2
• Calculated formula: C88 H96 Zr2
• SMILES: [cH]12[cH]3[cH]4[Zr]56789%1013(C(=C1C(=C5CCCC)c3c(cc(c5ccc(c%11cc(c(C%12=C(CCCC)[Zr]%13%14%15%16%17%18%19%20([cH]%21[cH]%16[cH]%15[cH]%14[cH]%13%21)([cH]%13[cH]%20[cH]%19[cH]%18[cH]%17%13)C(=C%12c%12c(cc(c%13ccc(c%14cc(c1c(c%14)C)C)cc%13)cc%12C)C)CCCC)c(c%11)C)C)cc5)cc3C)C)CCCC)([cH]2[cH]46)[cH]1[cH]%10[cH]9[cH]8[cH]71
• Title of publication: Zirconocene-Mediated Macrocyclizations of Diynes Containing Di-o-Methylphenylene Spacers
• Authors of publication: Adam D. Miller; Jennifer L. McBee; T. Don Tilley
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 2880 - 2883
• a: 10.5012 ± 0.001 Å
• b: 17.8328 ± 0.0017 Å
• c: 17.776 ± 0.0017 Å
• α: 90°
• β: 94.963 ± 0.002°
• γ: 90°
• Cell volume: 3316.4 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1641
• Weighted residual factors for all reflections included in the refinement: 0.1848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.775 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No