Information card for entry 7703506

Structure parameters

• Formula: C46 H56 Cd Cl2 N6 O6
• Calculated formula: C46 H56 Cd Cl2 N6 O6
• SMILES: [Cd]1234([O]=N(=O)O1)(ON(=O)=O)[N]1(CC[N]2(CC[N]3(CC[N]4(CC1)C/C=C/c1ccccc1)C/C=C/c1ccccc1)C/C=C/c1ccccc1)C/C=C/c1ccccc1.C(CCl)Cl
• Title of publication: Inclusion of alkyl nitriles by tetra-armed cyclens with styrylmethyl groups.
• Authors of publication: Ju, Huiyeong; Tenma, Honoka; Iwase, Miki; Lee, Eunji; Ikeda, Mari; Kuwahara, Shunsuke; Habata, Yoichi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 10
• Pages of publication: 3112 - 3119
• a: 18.948 ± 0.003 Å
• b: 26.442 ± 0.004 Å
• c: 9.008 ± 0.0013 Å
• α: 90°
• β: 91.789 ± 0.002°
• γ: 90°
• Cell volume: 4511 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.1172
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1608
• Weighted residual factors for all reflections included in the refinement: 0.2008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No