Information card for entry 7210009

Structure parameters

• Common name: hexa-2,4-diyne-1,6-diyl bis(phenylcarbonate)
• Chemical name: hexa-2,4-diyne-1,6-diyl bis(phenylcarbonate)
• Formula: C20 H14 O6
• Calculated formula: C20 H14 O6
• SMILES: C(=O)(OCC#CC#CCOC(=O)Oc1ccccc1)Oc1ccccc1
• Title of publication: H/F isosteric substitution to attest different equi-energetic molecular conformations in crystals
• Authors of publication: Dikundwar, Amol G.; Venkateswarlu, Ch.; Chandrakala, R. N.; Chandrasekaran, Srinivasan; Row, Tayur N. Guru
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 27
• Pages of publication: 5403
• a: 9.5387 ± 0.0015 Å
• b: 23.208 ± 0.004 Å
• c: 7.4056 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1639.4 ± 0.5 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 3
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No