Information card for entry 1552953

Structure parameters

• Formula: C61 H69.4 N4 O12.7 P4
• Calculated formula: C61 H68 N4 O12.7 P4
• Title of publication: Phosphonate appended porphyrins as versatile chemosensors for selective detection of trinitrotoluene.
• Authors of publication: Venkatramaiah, N.; Pereira, Carla F.; Mendes, Ricardo F.; Paz, Filipe A Almeida; Tomé, João P C
• Journal of publication: Analytical chemistry
• Year of publication: 2015
• Journal volume: 87
• Journal issue: 8
• Pages of publication: 4515 - 4522
• a: 6.5913 ± 0.0005 Å
• b: 13.2499 ± 0.001 Å
• c: 17.1269 ± 0.0012 Å
• α: 97.941 ± 0.004°
• β: 94.83 ± 0.004°
• γ: 96.958 ± 0.004°
• Cell volume: 1462.74 ± 0.19 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1274
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.2263
• Weighted residual factors for all reflections included in the refinement: 0.259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No