Information card for entry 2017661

Structure parameters

• Common name: dmh097
• Chemical name: tetrakis(μ~2~-3-isopropyl-7-oxocyclohepta-1,3,5-trien-1-olato)-1:2κ^3^<i>O</i>^1^,<i>O</i>^7^:<i>O</i>^7^;1:2κ^3^<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^7^;2:3κ^3^<i>O</i>^1^,<i>O</i>^7^:<i>O</i>^1^;2:3κ^3^<i>O</i>^7^:<i>O</i>^1^,<i>O</i>^7^-bis(3-isopropyl-7-oxocyclohepta-1,3,5-trienolato)-1κ^2^<i>O</i>^1^,<i>O</i>^7^;3κ^2^<i>O</i>^1^,<i>O</i>^7^-tricopper(II)‒bis(μ-3-isopropyl-7-oxocyclohepta-1,3,5-trien-1-olato)-κ^3^<i>O</i>^1^,<i>O</i>^7^:<i>O</i>^7^;κ^3^<i>O</i>^7^:<i>O</i>^1^,<i>O</i>^7^-bis[(3-isopropyl-7-oxocyclohepta-1,3,5-trien-1-olato-κ^2^<i>O</i>,<i>O</i>')copper(II)] (1/1)
• Formula: C100 H110 Cu5 O20
• Calculated formula: C100 H110 Cu5 O20
• SMILES: C12C(C=CC=C(C=1)C(C)C)=[O][Cu]1(O2)[O]=C2C(=CC=CC(=C2)C(C)C)O1
• Title of publication: Bis(hinokitiolato)copper(II): modification (III)
• Authors of publication: Ho, Douglas M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: m145 - m148
• a: 9.6263 ± 0.0002 Å
• b: 12.8911 ± 0.0004 Å
• c: 19.4499 ± 0.0006 Å
• α: 72.847 ± 0.002°
• β: 79.812 ± 0.002°
• γ: 88.897 ± 0.002°
• Cell volume: 2268.5 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1121
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes