Information card for entry 7022112

Structure parameters

• Formula: C60 H76 Cd N6
• Calculated formula: C60 H76 Cd N6
• SMILES: [Cd]12([N](=Cc3n1c(/C=N/c1c(C(C)C)cccc1C(C)C)cc3)c1c(cccc1C(C)C)C(C)C)[N](c1c(C(C)C)cccc1C(C)C)=Cc1n2c(cc1)/C=N/c1c(C(C)C)cccc1C(C)C
• Title of publication: Zn(II), Cd(II) and Cu(II) complexes of 2,5-bis{N-(2,6-diisopropylphenyl)iminomethyl}pyrrole: synthesis, structures and their high catalytic activity for efficient cyclic carbonate synthesis.
• Authors of publication: Vignesh Babu, Heeralal; Muralidharan, Krishnamurthi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 4
• Pages of publication: 1238 - 1248
• a: 10.739 Å
• b: 20.9 Å
• c: 23.604 Å
• α: 90°
• β: 97.12°
• γ: 90°
• Cell volume: 5256.95 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No