Information card for entry 7037787

Structure parameters

• Formula: C25 H18 N4 O
• Calculated formula: C25 H18 N4 O
• SMILES: O(c1ncnc(n2nc(cc2c2ccccc2)c2ccccc2)c1)c1ccccc1
• Title of publication: Mixed-valence copper(i,ii) complexes with 4-(1H-pyrazol-1-yl)-6-R-pyrimidines: from ionic structures to coordination polymers.
• Authors of publication: Vinogradova, Katerina A.; Krivopalov, Viktor P.; Nikolaenkova, Elena B.; Pervukhina, Natalia V.; Naumov, Dmitrii Yu; Boguslavsky, Evgenii G.; Bushuev, Mark B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 45
• Journal issue: 2
• Pages of publication: 515 - 524
• a: 7.9801 ± 0.0007 Å
• b: 18.5685 ± 0.0019 Å
• c: 26.854 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3979.2 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No