Information card for entry 4029886

Structure parameters

• Chemical name: 1,1,6,6,10,10,14,14‒Octabromotetraspiro[2.1.25.1.29.1.213.13]hexadecane
• Formula: C16 H16 Br8
• Calculated formula: C16 H16 Br8
• SMILES: BrC1(Br)CC21CC1(C(Br)(Br)C1)CC1(C(Br)(Br)C1)CC1(C(Br)(Br)C1)C2
• Title of publication: symm-Tetramethylenecyclooctane: En Route to Polyspirocycles.
• Authors of publication: Averina, Elena B.; Sedenkova, Kseniya N.; Bakhtin, Stanislav G.; Grishin, Yuri K.; Kutateladze, Andrei G.; Roznyatovsky, Vitaly A.; Rybakov, Victor B.; Butov, Gennady M.; Kuznetsova, Tamara S.; Zefirov, Nikolay S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 17
• Pages of publication: 8163 - 8170
• a: 9.8295 ± 0.0004 Å
• b: 18.695 ± 0.0006 Å
• c: 11.8467 ± 0.0006 Å
• α: 90°
• β: 102.151 ± 0.004°
• γ: 90°
• Cell volume: 2128.21 ± 0.16 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1341
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0387
• Weighted residual factors for all reflections included in the refinement: 0.0525
• Goodness-of-fit parameter for all reflections included in the refinement: 0.577
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No