Information card for entry 7214099

Structure parameters

• Formula: C58 H46 Cd2 N6 O28
• Calculated formula: C58 H46 Cd2 N6 O28
• SMILES: c1(cc(cc(c1)C(=O)[O-])N(=O)=O)C1=[O][Cd]23(O1)([O]=C(c1cc(N(=O)=O)cc(c1)C(=O)O)[O]2[Cd]12([O]=C(c4cc(cc(c4)C(=O)[O-])N(=O)=O)O1)([O]3C(c1cc(cc(N(=O)=O)c1)C(=O)O)=[O]2)([OH2])[OH2])([OH2])[OH2].[nH+]1ccc(cc1)/C=C/c1ccccc1.[nH+]1ccc(cc1)/C=C/c1ccccc1
• Title of publication: Regiospecific photodimerization reactions of an unsymmetrical alkene in two coordination compounds
• Authors of publication: Liu, Dong; Lang, Jian-Ping
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 76
• a: 8.7925 ± 0.0018 Å
• b: 11.978 ± 0.002 Å
• c: 14.391 ± 0.003 Å
• α: 89.67 ± 0.03°
• β: 74.91 ± 0.03°
• γ: 81.01 ± 0.03°
• Cell volume: 1444.4 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No