Information card for entry 7161034

Structure parameters

• Chemical name: Benzoate complex
• Formula: C42 H50 N6 O4
• Calculated formula: C42 H50 N6 O4
• Title of publication: New core-expanded calix[4]pyrroles and N-donor-extended dipyrromethanes: syntheses, anion binding and conformational studies.
• Authors of publication: Mishra, Soumya; Giri, Monalisa; Mishra, Vipin Kumar; Guchhait, Tapas
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2026
• Journal volume: 24
• Journal issue: 3
• Pages of publication: 708 - 719
• a: 13.2618 ± 0.0005 Å
• b: 14.0663 ± 0.0004 Å
• c: 10.55 ± 0.0004 Å
• α: 90°
• β: 109.023 ± 0.004°
• γ: 90°
• Cell volume: 1860.56 ± 0.12 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0911
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No