Information card for entry 7041832

Structure parameters

• Formula: C12 H13 Cl Cu N4 O6
• Calculated formula: C12 H13 Cl Cu N4 O6
• SMILES: [Cu]12([n]3c(N[N]2=Cc2c(O1)ccc(Cl)c2)cccc3)[OH2].O.O=N(=O)[O-]
• Title of publication: Classical hydrogen bonding and stacking of chelate rings in new copper(ii) complexes.
• Authors of publication: Singh, Yogendra Pratap; Patel, Ram N.; Singh, Yogendra; Choquesillo-Lazarte, Duane; Butcher, R. J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 9
• Pages of publication: 2803 - 2820
• a: 7.7998 ± 0.0014 Å
• b: 8.7712 ± 0.0016 Å
• c: 22.671 ± 0.004 Å
• α: 90°
• β: 98.976 ± 0.008°
• γ: 90°
• Cell volume: 1532 ± 0.5 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 K
• Number of distinct elements: 6
• 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: 0.0776
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No