Information card for entry 7023837

Structure parameters

• Formula: C264 H204 Cu6 N12 P12
• Calculated formula: C264 H204 Cu6 N12 P12
• SMILES: [Cu]123[P](c4c([N]1=Cc1cc(ccc1)C=[N]1[Cu]5([P](c6c1cccc6)(c1ccccc1)c1ccccc1)[P](c1c([N]5=Cc5cc(ccc5)C=[N]5[Cu]6([P](c7c5cccc7)(c5ccccc5)c5ccccc5)[P](c5c([N]6=Cc6cc(ccc6)C=[N]6[Cu]7([P](c8c6cccc8)(c6ccccc6)c6ccccc6)[P](c6c([N]7=Cc7cc(ccc7)C=[N]7[Cu]8([P](c9ccccc79)(c7ccccc7)c7ccccc7)[P](c7c([N]8=Cc8cc(ccc8)C=[N]8[Cu]9([P](c%10c8cccc%10)(c8ccccc8)c8ccccc8)[P](c8c([N]9=Cc9cc(ccc9)C=[N]3c3c([P]2(c2ccccc2)c2ccccc2)cccc3)cccc8)(c2ccccc2)c2ccccc2)cccc7)(c2ccccc2)c2ccccc2)cccc6)(c2ccccc2)c2ccccc2)cccc5)(c2ccccc2)c2ccccc2)cccc1)(c1ccccc1)c1ccccc1)cccc4)(c1ccccc1)c1ccccc1
• Title of publication: Monomer, dimer or cyclic helicate? Coordination diversity with hard-soft P,N-donor ligands.
• Authors of publication: Constable, Edwin C.; Hostettler, Nik; Housecroft, Catherine E.; Murray, Niamh S.; Schönle, Jonas; Soydaner, Umut; Walliser, Roché M; Zampese, Jennifer A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 14
• Pages of publication: 4970 - 4977
• a: 25.0441 ± 0.0018 Å
• b: 40.832 ± 0.003 Å
• c: 33.763 ± 0.002 Å
• α: 90°
• β: 125.986 ± 0.004°
• γ: 90°
• Cell volume: 27937 ± 4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.3106
• Residual factor for significantly intense reflections: 0.1259
• Weighted residual factors for significantly intense reflections: 0.3152
• Weighted residual factors for all reflections included in the refinement: 0.3771
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No