Information card for entry 4087358

Structure parameters

• Formula: C15 H14 Cl2
• Calculated formula: C15 H14 Cl2
• SMILES: ClC(Cl)(C12CC(C1)(C2)C#Cc1ccccc1)C
• Title of publication: Molecular Rods Combiningo-Carborane and Bicyclo[1.1.1]pentane Cages: An Insertion of the Triple Bond Located Next to a Highly Strained Cage
• Authors of publication: Kaleta, Jiří; Janoušek, Zbyněk; Nečas, Marek; Mazal, Ctibor
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 5
• Pages of publication: 967
• a: 6.1013 ± 0.0006 Å
• b: 10.232 ± 0.0011 Å
• c: 11.1625 ± 0.0011 Å
• α: 100.94 ± 0.009°
• β: 97.818 ± 0.009°
• γ: 102.137 ± 0.009°
• Cell volume: 657.57 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No