Information card for entry 7031270

Structure parameters

• Formula: C22 H27 N3 O2
• Calculated formula: C22 H27 N3 O2
• SMILES: [nH]1nc(cc1c1ccccn1)c1cc(cc(c1)OCCCC)OCCCC
• Title of publication: Polycatenar pyrazole and pyrazolate ligands as building blocks of new columnar Pd(ii) metallomesogens.
• Authors of publication: Cuerva, Cristián; Campo, José A; Ovejero, Paloma; Torres, María R; Cano, Mercedes
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 23
• Pages of publication: 8849 - 8860
• a: 8.7711 ± 0.0008 Å
• b: 21.7414 ± 0.0018 Å
• c: 11.139 ± 0.001 Å
• α: 90°
• β: 103.364 ± 0.002°
• γ: 90°
• Cell volume: 2066.6 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.157
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No