Information card for entry 7026983

Structure parameters

• Formula: C103 H94 F12 N10 O12 Ru
• Calculated formula: C103 H86 F12 N10 O12 Ru
• SMILES: [Ru]123([n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1ccccc1NC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)cc2)c1ccccc1NC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)cc3)c1ccccc1NC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)cc6)c1ccccc1NC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)([NH2][C@H](C(=O)OC)C(C)C)[NH2][C@H](C(=O)OC)C(C)C.c1ccc(cc1)C
• Title of publication: Chiral recognition of amino esters by ruthenium porphyrin complexes and crystal structure of {5,10,15,20-tetrakis[o-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoylamino)phenyl]porphyrin}bis(L-valine methyl ester)ruthenium(II) (α,α,β,β isomer)
• Authors of publication: Morice, Christophe; Le Maux, Paul; Simonneaux, Gérard; Toupet, Loic
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 24
• Pages of publication: 4165
• a: 15.199 ± 0.003 Å
• b: 16.372 ± 0.004 Å
• c: 37.318 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9286 ± 4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1108
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No