Information card for entry 7118940

Structure parameters

• Chemical name: IP101F2_B
• Formula: C39 H25 Cl3
• Calculated formula: C39 H25 Cl3
• Title of publication: 1,7-Naphthodiyne: a new platform for the synthesis of novel, sterically congested PAHs.
• Authors of publication: Pozo, Iago; Cobas, Agustín; Peña, Diego; Guitián, Enrique; Pérez, Dolores
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 32
• Pages of publication: 5534 - 5537
• a: 14.0105 ± 0.0005 Å
• b: 13.0164 ± 0.0005 Å
• c: 16.1008 ± 0.0006 Å
• α: 90°
• β: 102.591 ± 0.002°
• γ: 90°
• Cell volume: 2865.63 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0821
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No