Information card for entry 7205673

Structure parameters

• Common name: 4(1,5-bis(4-pyridyl)-1,4-pentadiene-3- one).3(phloroglucinol).4(H2O)
• Chemical name: 4(1,5-bis(4-pyridyl)-1,4-pentadiene-3-one).3(phloroglucinol).4(H2O)
• Formula: C78 H74 N8 O17
• Calculated formula: C78 H66 N8 O17
• SMILES: O=C(/C=C/c1ccncc1)/C=C/c1ccncc1.O=C(/C=C/c1ccncc1)/C=C/c1ccncc1.O=C(/C=C/c1ccncc1)/C=C/c1ccncc1.O=C(/C=C/c1ccncc1)/C=C/c1ccncc1.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1.O.O.O.O
• Title of publication: Solid state double [2 + 2] photochemical reactions in the co-crystal forms of 1,5-bis(4-pyridyl)-1,4-pentadiene-3-one: establishing mechanism using single crystal X-ray, UV and 1H NMR
• Authors of publication: Santra, Ramkinkar; Biradha, Kumar
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 3246
• a: 19.3013 ± 0.0016 Å
• b: 15.3054 ± 0.0013 Å
• c: 28.1176 ± 0.0019 Å
• α: 90°
• β: 122.935 ± 0.004°
• γ: 90°
• Cell volume: 6971.4 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1256
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1616
• Weighted residual factors for all reflections included in the refinement: 0.1901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No