Information card for entry 7210013

Structure parameters

• Chemical name: hexa-2,4-diyne-1,6-diyl bis(4-fluorophenylcarbonate)'
• Formula: C20 H12 F2 O6
• Calculated formula: C20 H12 F2 O6
• SMILES: C(#CCOC(=O)Oc1ccc(cc1)F)C#CCOC(=O)Oc1ccc(cc1)F
• 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: 9.6359 ± 0.0009 Å
• b: 23.748 ± 0.002 Å
• c: 7.268 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1663.2 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No