Information card for entry 7108688

Structure parameters

• Formula: C76 H76 Cl2 Co N4
• Calculated formula: C76 H76 Cl2 Co N4
• SMILES: c1(c2cc[n](cc2)[Co]([n]2ccc(cc2)c2ccccc2)(Cl)(Cl)([n]2ccc(c3ccccc3)cc2)[n]2ccc(c3ccccc3)cc2)ccccc1.c1c(C)cccc1C.c1c(cccc1C)C.c1c(cccc1C)C.c1c(cccc1C)C
• 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: 23.48 ± 0.005 Å
• b: 11.315 ± 0.002 Å
• c: 23.479 ± 0.003 Å
• α: 90°
• β: 91.59°
• γ: 90°
• Cell volume: 6235.4 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0757
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1891
• Weighted residual factors for all reflections included in the refinement: 0.1985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No