Information card for entry 4025785

Structure parameters

• Chemical name: 1,2,4,5-Tetrakis-(2,2-dibromocyclopropyl)-benzene
• Formula: C18 H14 Br8
• Calculated formula: C18 H14 Br8
• SMILES: BrC1(Br)[C@@H](c2c(cc(c(c2)[C@@H]2CC2(Br)Br)[C@H]2CC2(Br)Br)[C@@H]2CC2(Br)Br)C1
• Title of publication: Efforts toward Distorted Spiropentanes
• Authors of publication: Kuan-Jen Su; Jean-Luc Mieusset; Vladimir B. Arion; Wolfgang Knoll; Lothar Brecker; Udo H. Brinker
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 7494 - 7497
• a: 17.1302 ± 0.0008 Å
• b: 11.1791 ± 0.0005 Å
• c: 23.5654 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4512.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No