Information card for entry 7019540

Structure parameters

• Formula: C135 H129 Fe3 N3 O3 P6
• Calculated formula: C135 H129 Fe3 N3 O3 P6
• SMILES: [Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)C#Cc1ccc(cc1)N1C(=O)N(c2ccc(C#C[Fe]34567([P](CC[P]3(c3ccccc3)c3ccccc3)(c3ccccc3)c3ccccc3)[c]3([c]7([c]6([c]5([c]43C)C)C)C)C)cc2)C(=O)N(c2ccc(C#C[Fe]34567([P](CC[P]3(c3ccccc3)c3ccccc3)(c3ccccc3)c3ccccc3)[c]3([c]4([c]5([c]6([c]73C)C)C)C)C)cc2)C1=O
• Title of publication: Triaryl-1,3,5-triazinane-2,4,6-triones functionalized with electron-rich Fe(ii) and Ru(ii) acetylide complexes: new organometallic octupoles with large hyperpolarizabilities.
• Authors of publication: Trujillo, Alexander; Veillard, Romain; Argouarch, Gilles; Roisnel, Thierry; Singh, Anu; Ledoux, Isabelle; Paul, Frédéric
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 25
• Pages of publication: 7454 - 7456
• a: 12.1844 ± 0.0006 Å
• b: 40.006 ± 0.002 Å
• c: 24.0254 ± 0.0013 Å
• α: 90°
• β: 91.675 ± 0.001°
• γ: 90°
• Cell volume: 11706.2 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1036
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No