Information card for entry 7243121

Structure parameters

• Formula: C16 H16 O2
• Calculated formula: C16 H16 O2
• SMILES: O(C(=O)[C@@]1(c2ccccc2)[C@@H]2C(=CC=C[C@H]12)C)C.O(C(=O)[C@]1(c2ccccc2)[C@H]2C(=CC=C[C@@H]12)C)C
• Title of publication: Synthesis, oligomerization and catalytic studies of a redox-active Ni4-cubane: a detailed mechanistic investigation
• Authors of publication: Kushvaha, Saroj Kumar; Francis, Maria; Kumar, Jayasree; Nag, Ekta; Ravichandran, Prathap; Roy, Sudipta; Chandra Mondal, Kartik
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 37
• Pages of publication: 22849 - 22858
• a: 11.421 ± 0.003 Å
• b: 15.783 ± 0.004 Å
• c: 7.4458 ± 0.0016 Å
• α: 90°
• β: 93.411 ± 0.006°
• γ: 90°
• Cell volume: 1339.8 ± 0.6 ų
• Cell temperature: 297.49 K
• Ambient diffraction temperature: 297.49 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: 0.1139
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.1796
• Weighted residual factors for all reflections included in the refinement: 0.2098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No