Information card for entry 2205140

Structure parameters

• Chemical name: Ethyl 1,3-dibromoazulene-6-carboxylate
• Formula: C13 H10 Br2 O2
• Calculated formula: C13 H10 Br2 O2
• SMILES: Brc1cc(Br)c2ccc(ccc12)C(=O)OCC
• Title of publication: Ethyl 1,3-dibromoazulene-6-carboxylate
• Authors of publication: Hussain, Zakir; Oeser, Thomas; Hopf, Henning
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o478 - o479
• a: 17.032 ± 0.002 Å
• b: 3.9694 ± 0.0005 Å
• c: 35.819 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2421.6 ± 0.5 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes