Information card for entry 4516180

Structure parameters

• Common name: dpp phosphate
• Formula: C16 H20 N5 O3 P
• Calculated formula: C16 H20 N5 O3 P
• SMILES: O(CC)P(=O)(OCC)Cc1cc(nc(n2nccc2)c1)n1nccc1
• Title of publication: Functional Molecular System of Bis(pyrazolyl)pyridine Derivatives: Photophysics, Spectroscopy, Computation, and Ion Sensing.
• Authors of publication: Naik, Indravath K.; Bodapati, Ramakrishna; Sarkar, Rudraditya; Mondal, Navendu; Das, Samar K.
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 3022 - 3035
• a: 7.4514 ± 0.0007 Å
• b: 10.2478 ± 0.0009 Å
• c: 12.0251 ± 0.001 Å
• α: 74.076 ± 0.002°
• β: 89.764 ± 0.002°
• γ: 85.604 ± 0.002°
• Cell volume: 880.27 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1225
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.2203
• Weighted residual factors for all reflections included in the refinement: 0.255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No