Information card for entry 4123300

Structure parameters

• Common name: deb_1_051
• Formula: C28 H36 O2
• Calculated formula: C28 H36 O2
• SMILES: O(c1cc2c(C#Cc3ccc(OCCCCCC)cc3CC2)cc1)CCCCCC
• Title of publication: Highly Selective Molybdenum ONO Pincer Complex Initiates the Living Ring-Opening Metathesis Polymerization of Strained Alkynes with Exceptionally Low Polydispersity Indices.
• Authors of publication: Bellone, Donatela E.; Bours, Justin; Menke, Elisabeth H.; Fischer, Felix R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 2
• Pages of publication: 850 - 856
• a: 22.8625 ± 0.0008 Å
• b: 6.7348 ± 0.0002 Å
• c: 15.0755 ± 0.0005 Å
• α: 90°
• β: 97.153 ± 0.002°
• γ: 90°
• Cell volume: 2303.17 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0331
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No