Information card for entry 4123638

Structure parameters

• Formula: C28 H36
• Calculated formula: C24 H32
• SMILES: C12[C@H]3[C@@H]4C5[C@H]([C@@H]1CC(C5)C3)CC(/C2=C\1C2CC3CC(C2)CC1C3)C4
• Title of publication: Toward an Understanding of Diamond sp(2)-Defects with Unsaturated Diamondoid Oligomer Models.
• Authors of publication: Zhuk, Tatyana S.; Koso, Tatyana; Pashenko, Alexander E.; Hoc, Ngo Trung; Rodionov, Vladimir N.; Serafin, Michael; Schreiner, Peter R.; Fokin, Andrey A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 20
• Pages of publication: 6577 - 6586
• a: 23.135 ± 0.003 Å
• b: 6.5721 ± 0.0007 Å
• c: 14.9065 ± 0.0018 Å
• α: 90°
• β: 128.095 ± 0.011°
• γ: 90°
• Cell volume: 1783.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 2
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 0.818
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No