Information card for entry 7004468

Structure parameters

• Formula: C47 H42 Cl Cu N4 O7 P2
• Calculated formula: C47 H42 Cl Cu N4 O7 P2
• Title of publication: A new five-coordinated CuIP2NO2 system: XRD structure of 6-acetyl-1,3,7-trimethyl-pteridine-2,4(1H,3H)-dione and its Cu(i) (N5,O61,O4)-tridentate complex with triphenylphosphine. An AIM study of the nature of metal‒ligand bonds
• Authors of publication: Hueso-Ureña, Francisco; Jiménez-Pulido, Sonia B.; Fernández-Liencres, Maria P.; Fernández-Gómez, Manuel; Moreno-Carretero, Miguel N.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 45
• Pages of publication: 6461 - 6466
• a: 10.3034 ± 0.0007 Å
• b: 27.1454 ± 0.0013 Å
• c: 15.3875 ± 0.0011 Å
• α: 90°
• β: 94.071 ± 0.007°
• γ: 90°
• Cell volume: 4292.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1652
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1701
• Weighted residual factors for all reflections included in the refinement: 0.2229
• Goodness-of-fit parameter for significantly intense reflections: 46.652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No