Information card for entry 7108684

Structure parameters

• Formula: C76 H76 Cl2 N4 Ni
• Calculated formula: C76 H76 Cl2 N4 Ni
• SMILES: c1cc(cc[n]1[Ni]([n]1ccc(cc1)c1ccccc1)(Cl)([n]1ccc(c2ccccc2)cc1)([n]1ccc(cc1)c1ccccc1)Cl)c1ccccc1.Cc1ccc(C)cc1.Cc1ccc(cc1)C.Cc1ccc(C)cc1.Cc1ccc(C)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: 9.557 ± 0.0009 Å
• b: 23.899 ± 0.002 Å
• c: 27.482 ± 0.003 Å
• α: 90°
• β: 97.806 ± 0.002°
• γ: 90°
• Cell volume: 6218.8 ± 1 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: 0.0668
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No