Information card for entry 4516179

Structure parameters

• Common name: pyrodpp
• Formula: C23 H22 N6
• Calculated formula: C23 H22 N6
• SMILES: n1c(n2nccc2)cc(/C=C/c2ccc(cc2)N2CCCC2)cc1n1nccc1
• 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: 24.483 ± 0.002 Å
• b: 4.4738 ± 0.0004 Å
• c: 19.705 ± 0.002 Å
• α: 90°
• β: 113.73°
• γ: 90°
• Cell volume: 1975.8 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• 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: 0.2181
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.2269
• Weighted residual factors for all reflections included in the refinement: 0.3066
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No