Information card for entry 7012675

Structure parameters

• Formula: C25 H40 Cd N6 O7
• Calculated formula: C25 H40 Cd N6 O7
• SMILES: [Cd]1234(ON(=[O]1)=O)[N]1(CCC[NH]2CC[N]3(CCC[NH]4CC1)Cc1ccccc1)Cc1ccccc1.O=N(=O)[O-].OC
• Title of publication: Metal ion recognition. Interaction of a series of successively N-benzylated derivatives of 1,4,8,11-tetraazacyclotetradecane (cyclam) with selected transition and post-transition metal ions
• Authors of publication: Dong, Ying; Farquhar, Sandra; Gloe, Karsten; Lindoy, Leonard F.; Rumbel, Brendan R.; Turner, Peter; Wichmann, Kathrin
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 8
• Pages of publication: 1558
• a: 8.33 ± 0.002 Å
• b: 15.976 ± 0.004 Å
• c: 22.011 ± 0.006 Å
• α: 90°
• β: 97.475 ± 0.004°
• γ: 90°
• Cell volume: 2904.3 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.471
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No