Information card for entry 1552955

Structure parameters

• Formula: C44 H28 N4 O20 P4 S2
• Calculated formula: C44 H28 N4 O20 P4 S2
• SMILES: [O-]P(=O)([O-])c1ccc(C2=c3ccc(=c(c4[nH+]c(=C(c5ccc(C(=c6ccc2[nH+]6)c2ccc(P(=O)([O-])[O-])cc2)[nH]5)c2ccc(P(=O)([O-])[O-])cc2)cc4)c2ccc(P(=O)([O-])[O-])cc2)[nH]3)cc1.[O-]S(=O)(=O)[O-].S(=O)(=O)([O-])[O-]
• 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: 8.381 ± 0.002 Å
• b: 19.609 ± 0.006 Å
• c: 17.205 ± 0.005 Å
• α: 90°
• β: 101.644 ± 0.008°
• γ: 90°
• Cell volume: 2769.3 ± 1.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.2521
• Residual factor for significantly intense reflections: 0.2058
• Weighted residual factors for significantly intense reflections: 0.5533
• Weighted residual factors for all reflections included in the refinement: 0.5896
• Goodness-of-fit parameter for all reflections included in the refinement: 2.57
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No