Information card for entry 2013946

Structure parameters

• Common name: E-2-(α,β-Dicarbomethoxyvinyl)cyclopentadien-1-ylidenetriphenylphosphorane
• Chemical name: dimethyl (E)-1-[2-(triphenylphosphoranylidene)cyclopentadien-1-yl]ethylenedicarboxylate
• Formula: C29 H25 O4 P
• Calculated formula: C29 H25 O4 P
• SMILES: P(=C1C(=CC=C1)C(=C/C(=O)OC)\C(=O)OC)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: (E)- and {(Z)-2-[α,β-bis(methoxycarbonyl)vinyl]cyclopentadien-1- ylidene}triphenylphosphorane
• Authors of publication: Gilheany, Declan G.; Higham, Lee J.; Kelly, P. Gabriel; Mueller-Bunz, Helge
• Journal of publication: Acta Crystallographica, Section C
• Year of publication: 2004
• Journal volume: 60
• Pages of publication: o308 - o311
• a: 14.8041 ± 0.0009 Å
• b: 18.0337 ± 0.0012 Å
• c: 18.1151 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4836.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No