Information card for entry 2238515

Structure parameters

• Chemical name: 1,1',4,5-Tetrahydrotrispiro[1,3,2-diazaphosphole-2,2'-[1,3,5,2,4,6]triazatriphosphinine-4',6''-dibenzo[<i>d</i>,<i>f</i>][1,3,2]dioxaphosphepine-6',6'''-dibenzo[<i>d</i>,<i>f</i>][1,3,2]dioxaphosphepine] acetone monosolvate
• Formula: C29 H28 N5 O5 P3
• Calculated formula: C29 H28 N5 O5 P3
• SMILES: P12(Oc3ccccc3c3ccccc3O1)=NP1(Oc3ccccc3c3ccccc3O1)=NP1(=N2)NCCN1.O=C(C)C
• Title of publication: 1,1',4,5-Tetrahydrotrispiro[1,3,2-diazaphosphole-2,2'-[1,3,5,2,4,6]triazatriphosphinine-4',6''-dibenzo[<i>d</i>,<i>f</i>][1,3,2]dioxaphosphepine-6',6'''-dibenzo[<i>d</i>,<i>f</i>][1,3,2]dioxaphosphepine] acetone monosolvate
• Authors of publication: Fontenot, Krystal R.; Easson, Michael W.; Fronczek, Frank R.; Condon, Brian D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1491 - o1492
• a: 9.4901 ± 0.0009 Å
• b: 22.9466 ± 0.0019 Å
• c: 13.1776 ± 0.0013 Å
• α: 90°
• β: 97.978 ± 0.006°
• γ: 90°
• Cell volume: 2841.9 ± 0.5 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 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: 0.0452
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes