Information card for entry 7055502

Structure parameters

• Formula: C40 H52 Cu2 N8 O24 P4
• Calculated formula: C40 H52 Cu2 N8 O24 P4
• SMILES: c1cc(c2c3c4[n]5[Cu]([n]13)(ON(=O)=O)(ON(=O)=O)[O]=P(c1c3c6c7c(c(cc[n]7[Cu](ON(=O)=O)(ON(=O)=O)([n]6cc1)[O]=P(c(c4cc2)cc5)(OCC)OCC)P(=O)(OCC)OCC)cc3)(OCC)OCC)P(=O)(OCC)OCC
• Title of publication: Copper(ii) complexes with phosphorylated 1,10-phenanthrolines: from molecules to infinite supramolecular arrays
• Authors of publication: Mitrofanov, Alexander Yu.; Rousselin, Yoann; Guilard, Roger; Brandès, Stéphane; Bessmertnykh-Lemeune, Alla G.; Uvarova, Marina A.; Nefedov, Sergey E.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 5896
• a: 9.6399 ± 0.0012 Å
• b: 12.1111 ± 0.0014 Å
• c: 12.1162 ± 0.0016 Å
• α: 77.046 ± 0.006°
• β: 88.932 ± 0.006°
• γ: 77.832 ± 0.006°
• Cell volume: 1347 ± 0.3 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No