Information card for entry 1503062

Structure parameters

• Common name: tetraazacalix[4]pyrrole(Methyl)
• Formula: C28 H42 N8 O
• Calculated formula: C28 H42 N8 O
• SMILES: O.[nH]1c2ccc1CN(C)Cc1[nH]c(cc1)CN(C)Cc1[nH]c(cc1)CN(C)Cc1[nH]c(cc1)CN(C)C2
• Title of publication: Azatripyrrolic and azatetrapyrrolic macrocycles from the Mannich reaction of pyrrole: receptors for anions.
• Authors of publication: Mani, Ganesan; Jana, Debasish; Kumar, Rajnish; Ghorai, Debasish
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 14
• Pages of publication: 3212 - 3215
• a: 12.9325 ± 0.0018 Å
• b: 14.018 ± 0.0018 Å
• c: 17.516 ± 0.002 Å
• α: 90°
• β: 109.805 ± 0.004°
• γ: 90°
• Cell volume: 2987.6 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1906
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No