Information card for entry 4338765

Structure parameters

• Formula: C18 H24 O4 P2
• Calculated formula: C18 H24 O4 P2
• SMILES: P(=O)(c1ccc2c3c(ccc(P(=O)(O)O)c13)CC2)(C(C)C)C(C)C
• Title of publication: Reactivity profile of a peri-substitution-stabilized phosphanylidene-phosphorane: synthetic, structural, and computational studies.
• Authors of publication: Surgenor, Brian A.; Chalmers, Brian A.; Athukorala Arachchige, Kasun S.; Slawin, Alexandra M. Z.; Woollins, J. Derek; Bühl, Michael; Kilian, Petr
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 13
• Pages of publication: 6856 - 6866
• a: 7.5278 ± 0.0011 Å
• b: 25.924 ± 0.004 Å
• c: 9.6195 ± 0.0012 Å
• α: 90°
• β: 108.86 ± 0.008°
• γ: 90°
• Cell volume: 1776.5 ± 0.4 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 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 significantly intense reflections: 0.0422
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No