Information card for entry 7108494

Structure parameters

• Formula: C23 H16 K N9 O
• Calculated formula: C23 H16 K N9 O
• SMILES: [K+].c1(ccncc1)c1[n-]c2c3c(n1)nc(c1ccncc1)nc3nc(c1ccncc1)n2.CO
• Title of publication: Crystal surface mediated structure transformation of a kinetic framework composed of multi-interactive ligand TPHAP and Co(II)
• Authors of publication: Yumi Yakiyama; Akira Ueda; Yasushi Morita; Masaki Kawano
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 10651
• a: 20.822 ± 0.002 Å
• b: 20.822 Å
• c: 9.6348 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4177.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No