Information card for entry 7213191

Structure parameters

• Chemical name: 10,12-dichlorobicyclo[6.3.1]dodeca-1(12),8,10-triene
• Formula: C12 H14 Cl2
• Calculated formula: C12 H14 Cl2
• SMILES: Clc1cc2CCCCCCc(c1)c2Cl
• Title of publication: Structures and strain energies of small [n]metacyclophanes
• Authors of publication: van Eis, Maurice J.; de Wolf, Willem H.; Bickelhaupt, Friedrich; Boese, Roland
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 4
• Pages of publication: 793
• a: 9.0585 ± 0.0014 Å
• b: 8.2339 ± 0.0014 Å
• c: 14.66 ± 0.003 Å
• α: 90°
• β: 99.398 ± 0.014°
• γ: 90°
• Cell volume: 1078.8 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• 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: 0.0375
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No