Information card for entry 1503164

Structure parameters

• Common name: diazacalix[2]diethyldipyrrolylmethane
• Formula: C32 H50 N6 O2
• Calculated formula: C32 H50 N6 O2
• SMILES: N1(C)Cc2[nH]c(cc2)C(CC)(CC)c2[nH]c(cc2)CN(C)Cc2[nH]c(cc2)C(CC)(CC)c2[nH]c(cc2)C1.O.O
• Title of publication: Macrocyclic and acyclic molecules synthesized from dipyrrolylmethanes: receptors for anions.
• Authors of publication: Mani, Ganesan; Guchhait, Tapas; Kumar, Rajnish; Kumar, Shanish
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 17
• Pages of publication: 3910 - 3913
• a: 6.897 ± 0.005 Å
• b: 11.772 ± 0.008 Å
• c: 20.837 ± 0.014 Å
• α: 78.683 ± 0.013°
• β: 88.669 ± 0.013°
• γ: 73.136 ± 0.013°
• Cell volume: 1586.5 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1402
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No