Information card for entry 7114490

Structure parameters

• Formula: C46 H62 N2 O2 Zr
• Calculated formula: C46 H62 N2 O2 Zr
• SMILES: [C@@]12(C[C@@H](CC[C@H]1C(C)C)C)c1[n](c(ccc1)C)[Zr]1(O[C@]3(C[C@@H](CC[C@H]3C(C)C)C)c3[n]1c(ccc3)C)(Cc1ccccc1)(O2)Cc1ccccc1
• Title of publication: Efficient predetermination of chirality-at-zirconiumElectronic supplementary information (ESI) available: DFT minimised molecular structures of ??-[ZrL2(CH2Ph)2] (.pdb) and seven further diastereomers. See http://www.rsc.org/suppdata/cc/b2/b205043a/
• Authors of publication: Munslow, Ian J.; Clarke, Adam J.; Deeth, Robert J.; Westmoreland, Ian; Scott, Peter
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 17
• Pages of publication: 1868
• a: 13.5618 ± 0.0002 Å
• b: 13.5618 ± 0.0002 Å
• c: 22.9202 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4215.54 ± 0.14 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.1351
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No