Information card for entry 2200232

Structure parameters

• Formula: C28 H32 N16
• Calculated formula: C28 H32 N16
• SMILES: c12ccccc1c1nn(nn1)CCCCCCn1nnc(c3ccccc3c3nn(nn3)CCCCCCn3nnc2n3)n1
• Title of publication: Diorthobenzenotetra(5',2'-tetrazolo)[5'-(2)-2'-(6)]cyclophane
• Authors of publication: Butler, Richard N.; McGinley, John M. G.; Mahon, Mary F.; Molloy, Kieran C.; NíBhrádaigh, Eithne P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: o195 - o197
• a: 7.17 ± 0.002 Å
• b: 10.241 ± 0.003 Å
• c: 10.729 ± 0.003 Å
• α: 77.25 ± 0.03°
• β: 74.89 ± 0.03°
• γ: 73.47 ± 0.03°
• Cell volume: 719.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections: 1.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No