Information card for entry 7052401

Structure parameters

• Formula: C90 H54 Cd2 N28 O12
• Calculated formula: C90 H54 Cd2 N28 O12
• SMILES: c1cccc(c2c3c(c4[n]([Cd]567([n]8c4cccc8)([n]4ccccc4c4c8c(c(c9ccccn9)n[n]74)cc4c7c9[n]([Cd]%10%11%12([n]%13c(c%14c(c(c%15ccccn%15)n%13)cc%13c(nnc(c%13c%14)c%13ncccc%13)c%13ncccc%13)c%13[n]%10cccc%13)(ON(=O)=[O]%11)([O]=N(=O)O%12)[n]7nc(c4c8)c4ccccn4)cccc9)(ON(=O)=[O]5)[O]=N(=O)O6)n2)cc2c(c3)c(nnc2c2ncccc2)c2ncccc2)n1
• Title of publication: Synthesis of pyridazinyl ligands for multimetallic complexes
• Authors of publication: Frédéric Thébault; Alexander J. Blake; Claire Wilson; Neil R. Champness; Martin Schröder
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 10
• Pages of publication: 1498
• a: 10.7406 ± 0.0004 Å
• b: 21.5613 ± 0.001 Å
• c: 16.7294 ± 0.0008 Å
• α: 90°
• β: 99.066 ± 0.003°
• γ: 90°
• Cell volume: 3825.8 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.168
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No