Information card for entry 7037789

Structure parameters

• Formula: C23 H21 N5 O
• Calculated formula: C23 H21 N5 O
• SMILES: O1CCN(c2ncnc(n3nc(cc3c3ccccc3)c3ccccc3)c2)CC1
• 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: 11.6372 ± 0.0011 Å
• b: 7.5691 ± 0.0006 Å
• c: 21.511 ± 0.002 Å
• α: 90°
• β: 94.403 ± 0.003°
• γ: 90°
• Cell volume: 1889.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.051
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No