Information card for entry 7107264

Structure parameters

• Formula: C68 H110 N6 Na2 O2 Zn2
• Calculated formula: C68 H110 N6 Na2 O2 Zn2
• SMILES: c1(ccccc1)[C@@H]([C@H](c1ccccc1)/C=C(/c1ccccc1)[O][Zn]1(C(C)(C)C)[N]2([Na]31[N](CC[N]3(C)C)(C)C)C(C)(C)CCCC2(C)C)/C=C(\[O]1[Na]2([N](CC[N]2(C)C)(C)C)[N]2(C(CCCC2(C)C)(C)C)[Zn]1[C](C)(C)C)c1ccccc1
• Title of publication: Single electron transfer (SET) activity of the dialkyl-amido sodium zincate [(TMEDA)*Na(m-TMP)(m-tBu)Zn(tBu)] towards TEMPO and chalcone
• Authors of publication: David Armstrong; Liam Balloch; James Crawford; Ben Fleming; Lorna Hogg; A.R. Kennedy; Jan Klett; Stuart Robertson; Samantha Orr; Charles T. O'Hara
• Journal of publication: Chem. Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 1541
• a: 11.9774 ± 0.0007 Å
• b: 15.1883 ± 0.0013 Å
• c: 20.8913 ± 0.0016 Å
• α: 102.42 ± 0.007°
• β: 105.102 ± 0.006°
• γ: 91.831 ± 0.006°
• Cell volume: 3567.7 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1577
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 0.725
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No