Information card for entry 7051113

Structure parameters

• Chemical name: 1,10-Dibromo-4,7-bis-(3-bromo-prop-1-ynyl)-4,7-bisbenzoyloxy-dodeca- 2,8-diyne
• Formula: C30 H26 Br4 O2
• Calculated formula: C30 H26 Br4 O2
• SMILES: O(C(C#CCBr)(CCC(OCc1ccccc1)(C#CCBr)C#CCBr)C#CCBr)Cc1ccccc1
• Title of publication: Synthesis and structure of bicyclic enediynes via twofold carbenoid ring closure
• Authors of publication: König, Burkhard; Pitsch, Wolfgang; Dix, Ina; Jones, Peter G.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 7
• Pages of publication: 912 - 916
• a: 9.5318 ± 0.0016 Å
• b: 15.85 ± 0.002 Å
• c: 10.3573 ± 0.0011 Å
• α: 90°
• β: 110.16°
• γ: 90°
• Cell volume: 1468.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections: 0.1061
• Weighted residual factors for significantly intense reflections: 0.0932
• Goodness-of-fit parameter for all reflections: 0.903
• Goodness-of-fit parameter for significantly intense reflections: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No