Information card for entry 2022491

Structure parameters

• Chemical name: 2,2''-({[(1<i>E</i>,1'<i>E</i>)-(Diselanediyl)bis(2,1-phenylene)]bis(methaneylylidene)}bis(azaneylylidene))bis[3',6'-bis(diethylamino)-4a',9a'-dihydrospiro[isoindoline-1,9'-xanthen]-3-one]
• Formula: C70 H70 N8 O4 Se2
• Calculated formula: C70 H70 N8 O4 Se2
• Title of publication: Crystal structure, Hirshfeld surface analysis and DFT study of 2,2''-({[(1<i>E</i>,1'<i>E</i>)-(diselanediyl)bis(2,1-phenylene)]bis(methaneylylidene)}bis(azaneylylidene))bis[3',6'-bis(diethylamino)-4a',9a'-dihydrospiro[isoindoline-1,9'-xanthen]-3-one]
• Authors of publication: Malla, Manzoor Ahmad; Bansal, Ravi; Butcher, Ray J.; Gupta, Sushil K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 1
• Pages of publication: 1 - 7
• a: 21.507 ± 0.004 Å
• b: 21.507 ± 0.004 Å
• c: 13.434 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6214 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 117
• Hermann-Mauguin space group symbol: P -4 b 2
• Hall space group symbol: P -4 -2ab
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes