Information card for entry 1552954

Structure parameters

• Formula: C48 H48 N6 O12 P4
• Calculated formula: C48 H48 N6 O12 P4
• SMILES: C1(=c2ccc(C(c3ccc(cc3)P(=O)([O-])O)=c3ccc([nH]3)=C(c3ccc(cc3)P(=O)([O-])O)c3nc(=C(c4ccc(cc4)P(=O)(O)O)c4ccc1[nH]4)cc3)n2)c1ccc(P(=O)(O)O)cc1.[NH2+](C)C.[NH2+](C)C
• 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: 13.1137 ± 0.0009 Å
• b: 13.9435 ± 0.001 Å
• c: 17.8162 ± 0.0013 Å
• α: 70.854 ± 0.002°
• β: 82.606 ± 0.002°
• γ: 77.84 ± 0.002°
• Cell volume: 3002.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1338
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.2302
• Weighted residual factors for all reflections included in the refinement: 0.2566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No