Information card for entry 4122492

Structure parameters

• Formula: C72 H46 Cl4
• Calculated formula: C72 H46 Cl4
• SMILES: [C@@H]1(c2ccccc2C2=C(c3c4ccccc4ccc3C2=C1)c1c2ccccc2cc2ccccc12)[C@H]1c2ccccc2C2=C(c3c4ccccc4ccc3C2=C1)c1c2ccccc2cc2ccccc12.C(Cl)Cl.C(Cl)Cl.[C@H]1(c2ccccc2C2=C(c3c4ccccc4ccc3C2=C1)c1c2ccccc2cc2ccccc12)[C@@H]1c2ccccc2C2=C(c3c4ccccc4ccc3C2=C1)c1c2ccccc2cc2ccccc12.C(Cl)Cl.C(Cl)Cl
• Title of publication: Design and synthesis of new stable fluorenyl-based radicals.
• Authors of publication: Tian, Yi; Uchida, Kazuyuki; Kurata, Hiroyuki; Hirao, Yasukazu; Nishiuchi, Tomohiko; Kubo, Takashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 36
• Pages of publication: 12784 - 12793
• a: 11.732 ± 0.0008 Å
• b: 17.4804 ± 0.0011 Å
• c: 25.4536 ± 0.0015 Å
• α: 90°
• β: 96.9037 ± 0.0014°
• γ: 90°
• Cell volume: 5182.2 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1252
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.174
• Weighted residual factors for all reflections included in the refinement: 0.2154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No