Information card for entry 7108689

Structure parameters

• Formula: C44 H36 Cl2 Co N4
• Calculated formula: C44 H36 Cl2 Co N4
• SMILES: c1(c2ccccc2)cc[n]([Co](Cl)([n]2ccc(cc2)c2ccccc2)([n]2ccc(c3ccccc3)cc2)(Cl)[n]2ccc(cc2)c2ccccc2)cc1
• Title of publication: A mechanochemically synthesised solid solution enables engineering of the sorption properties of a Werner clathrate
• Authors of publication: Eustina Batisai; Matteo Lusi; Tia Jacobs; Leonard J. Barbour
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 12171
• a: 9.273 ± 0.002 Å
• b: 23.801 ± 0.005 Å
• c: 21.313 ± 0.005 Å
• α: 90°
• β: 98.13 ± 0.004°
• γ: 90°
• Cell volume: 4656.6 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0738
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No