Information card for entry 2201064

Structure parameters

• Common name: Bis(1-bromo-9-chlorohomocub-9-yl) ether
• Chemical name: 1-bromo-9-(7-bromo-8-chloropentacyclo[4.3.0.0^2,5^.0^3,9^.0^4,7^]non-8-yloxy)- 9-chloropentacyclo[4.3.0.0^2,5^.0^3,8^.0^4,7^]nonane
• Formula: C18 H14 Br2 Cl2 O
• Calculated formula: C18 H14 Br2 Cl2 O
• SMILES: BrC12[C@H]3[C@@H]4C5C3[C@H]1[C@@H]5C4[C@@]2(Cl)O[C@]1(C2(Br)[C@@H]3[C@H]4C5C3[C@@H]2[C@H]5C14)Cl.BrC12[C@@H]3[C@H]4C5C3[C@@H]1[C@H]5C4[C@]2(Cl)O[C@@]1(C2(Br)[C@H]3[C@@H]4C5C3[C@H]2[C@@H]5C14)Cl
• Title of publication: Bis(1-bromo-9-chlorohomocub-9-yl) ether
• Authors of publication: Tang, Datong; Gilardi, Richard; Eaton, Philip E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: o618 - o619
• a: 13.763 ± 0.004 Å
• b: 11.909 ± 0.004 Å
• c: 20.357 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3336.6 ± 1.8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• 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: 0.036
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections included in the refinement: 0.0448
• Goodness-of-fit parameter for all reflections included in the refinement: 0.861
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes