Information card for entry 1503061

Structure parameters

• Common name: Triazacalix[3]pyrrole
• Formula: C21 H32 N6 O
• Calculated formula: C21 H32 N6 O
• SMILES: O.[nH]1c2CN(Cc3[nH]c(CN(Cc4[nH]c(cc4)CN(Cc1cc2)C)C)cc3)C
• 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: 11.9147 ± 0.0015 Å
• b: 20.442 ± 0.003 Å
• c: 18.076 ± 0.002 Å
• α: 90°
• β: 97.6 ± 0.004°
• γ: 90°
• Cell volume: 4363.9 ± 1 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: 0.15
• Residual factor for significantly intense reflections: 0.0981
• Weighted residual factors for significantly intense reflections: 0.2832
• Weighted residual factors for all reflections included in the refinement: 0.3145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No