Information card for entry 1520320

Structure parameters

• Formula: C30 H25 N2 O4 P
• Calculated formula: C30 H25 N2 O4 P
• SMILES: P1(=O)(Oc2c(cccc2)c2ccc(=C(c3c(cc(cc3C)C)C)c3ccc(c4c(cccc4)O1)[nH]3)[nH+]2)[O-]
• Title of publication: Zwitterionic N2O2-Type Protonated Dipyrrin Bearing a Phosphate Anionic Moiety as a pH-Responsive Fluorescence Indicator.
• Authors of publication: Yamamura, Masaki; Takizawa, Hiroyuki; Nabeshima, Tatsuya
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 12
• Pages of publication: 3114 - 3117
• a: 12.5638 ± 0.0015 Å
• b: 14.8917 ± 0.0018 Å
• c: 13.7164 ± 0.0017 Å
• α: 90°
• β: 104.477 ± 0.001°
• γ: 90°
• Cell volume: 2484.8 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0424
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No