Information card for entry 4309068

Structure parameters

• Formula: C27 H27 Cd Cl2 N3 O14
• Calculated formula: C27 H27 Cd Cl2 N3 O14
• SMILES: [Cd]1234([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)([OH2])[OH2].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: 8.614 ± 0.0013 Å
• b: 19.322 ± 0.002 Å
• c: 10.8199 ± 0.0019 Å
• α: 90°
• β: 107.088 ± 0.019°
• γ: 90°
• Cell volume: 1721.4 ± 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: 0.1179
• Residual factor for significantly intense reflections: 0.0937
• Weighted residual factors for significantly intense reflections: 0.2477
• Weighted residual factors for all reflections included in the refinement: 0.2658
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No