Information card for entry 4123636

Structure parameters

• Formula: C28 H36
• Calculated formula: C28 H36
• SMILES: C12[C@H]3[C@@H]4C5CC(C3)C[C@H]2[C@@H]5CC(/C1=C\1C2[C@@H]3[C@H]5C6CC(C3)C[C@@H]2[C@H]6CC1C5)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: 22.98 ± 0.003 Å
• b: 6.6493 ± 0.0012 Å
• c: 16.198 ± 0.0019 Å
• α: 90°
• β: 125.389 ± 0.01°
• γ: 90°
• Cell volume: 2017.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 2
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1195
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 0.823
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No