Information card for entry 4115007

Structure parameters

• Common name: Indene 3c
• Formula: C22 H12 F8 N2
• Calculated formula: C22 H12 F8 N2
• SMILES: c1c(c(cc2c1C(=C(C2)c1c(c(F)nc(c1F)F)F)Cc1c(c(F)nc(c1F)F)F)C)C
• Title of publication: C1-C5 Photochemical Cyclization of Enediynes
• Authors of publication: Igor V. Alabugin; Serguei V. Kovalenko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 9052 - 9053
• a: 22.133 ± 0.003 Å
• b: 8.1435 ± 0.0012 Å
• c: 22.136 ± 0.003 Å
• α: 90°
• β: 107.488 ± 0.003°
• γ: 90°
• Cell volume: 3805.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No