Information card for entry 7004469

Structure parameters

• Formula: C11 H12 N4 O3
• Calculated formula: C11 H12 N4 O3
• SMILES: N1(C(=O)N(C(=O)c2nc(c(nc12)C)C(=O)C)C)C
• 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: 16.0303 ± 0.0019 Å
• b: 4.4861 ± 0.0006 Å
• c: 15.7288 ± 0.0009 Å
• α: 90°
• β: 97.716 ± 0.008°
• γ: 90°
• Cell volume: 1120.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0869
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No