Information card for entry 7115064

Structure parameters

• Formula: C44 H54 N14
• Calculated formula: C44 H54 N14
• SMILES: C12(CC)c3[nH]c(cc3)C=NCCN=Cc3ccc([nH]3)C(c3ccc(C=NCCN=Cc4[nH]c1cc4)[nH]3)(c1[nH]c(C=NCCN=Cc3ccc2[nH]3)cc1)CC.NCCN
• Title of publication: The binding of difunctional neutral guest molecules by novel bis(tripyrrolyl) cryptands
• Authors of publication: Fox, O. Danny; Rolls, Toby D.; Beer, Paul D.; Drew, Michael G. B.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 17
• Pages of publication: 1632
• a: 11.983 ± 0.015 Å
• b: 13.283 ± 0.015 Å
• c: 14.765 ± 0.017 Å
• α: 72.41 ± 0.01°
• β: 81.736 ± 0.01°
• γ: 77.618 ± 0.01°
• Cell volume: 2180 ± 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: 0.1875
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.2017
• Weighted residual factors for all reflections included in the refinement: 0.2523
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No