Information card for entry 7110154

Structure parameters

• Common name: 2_vac_100K
• Formula: C12 H10 O2
• Calculated formula: C12 H10 O2
• SMILES: c1(ccc(O)cc1)Oc1ccccc1
• Title of publication: Carbon dioxide entrapment in an organic molecular host
• Authors of publication: Tia Jacobs; Vincent J. Smith; Lynne H. Thomas; Leonard J. Barbour
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 50
• Pages of publication: 85
• a: 29.0785 ± 0.0018 Å
• b: 29.0785 ± 0.0018 Å
• c: 5.854 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4286.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No