Information card for entry 4309069

Structure parameters

• Formula: C27 H33 Cl2 Mg N3 O15
• Calculated formula: C27 H31 Cl2 Mg N3 O14
• SMILES: [Mg]1234([OH2])([OH2])[O](Cc5[n]2c(ccc5)C[O]1C[C@H]1[N]4=C(OC1)c1ccccc1)C[C@H]1[N]3=C(OC1)c1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Enantiomerically Pure Pentagonal-Bipyramidal Metal Complexes with Predetermined Helicity in the Solid and Solution States
• Authors of publication: Michael Seitz; Anja Kaiser; Sabine Stempfhuber; Manfred Zabel; Oliver Reiser
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 4630 - 4636
• a: 8.6129 ± 0.0008 Å
• b: 19.3622 ± 0.0011 Å
• c: 20.792 ± 0.002 Å
• α: 90°
• β: 96.846 ± 0.011°
• γ: 90°
• Cell volume: 3442.6 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1197
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 0.743
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No