Information card for entry 4027403

Structure parameters

• Formula: C12 H8 Br4
• Calculated formula: C12 H8 Br4
• SMILES: C(=C1[C@@H]2[C@H]3[C@H]4C(=C(Br)Br)[C@@H]2[C@H]2[C@@H]1[C@@H]3[C@@H]42)(Br)Br.C(=C1[C@H]2[C@@H]3[C@@H]4C(=C(Br)Br)[C@H]2[C@@H]2[C@H]1[C@H]3[C@H]42)(Br)Br
• Title of publication: Generation and Trapping of a Cage Annulated Vinylidenecarbene and Approaches to Its Cycloalkyne Isomer
• Authors of publication: Bichismitha Sahu; Guddeangadi N. Gururaja; Tarun Kumar; Anamitra Chatterjee; Bishwajit Ganguly; Shaikh M. Mobin; Irishi N. N. Namboothiri
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6998 - 7004
• a: 15.882 ± 0.0016 Å
• b: 9.5654 ± 0.0007 Å
• c: 11.5424 ± 0.0012 Å
• α: 90°
• β: 132.73 ± 0.1°
• γ: 90°
• Cell volume: 1288 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1072
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.1878
• Weighted residual factors for all reflections included in the refinement: 0.2069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No