Information card for entry 7002713

Structure parameters

• Formula: C40 H40 Cu3 N6 Na O6
• Calculated formula: C40 H40 Cu3 N6 Na O6
• SMILES: [Cu]1234Oc5ccccc5C(C)=[N]2CCC[N]3=C(C)c2ccccc2[O]1[Cu]123Oc5ccccc5C(C)=[N]2CCC[N]3=C(C)c2ccccc2[O]14.[Na+].[Cu](N=C=O)N=C=O
• Title of publication: NaI/CuI‒II heterometallic cages interconnected by unusual linear 2-coordinate OCN-Cu(I)-NCO links: synthesis, structural, magnetostructural correlation and computational studies
• Authors of publication: Ray, Aurkie; Rosair, Georgina M.; Rajeev, Ramanan; Sunoj, Raghavan B.; Rentschler, Eva; Mitra, Samiran
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 43
• Pages of publication: 9510 - 9519
• a: 16.5327 ± 0.0015 Å
• b: 10.1651 ± 0.0008 Å
• c: 22.89 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3846.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1175
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No