Information card for entry 7013003

Structure parameters

• Formula: C20 H42 Cl3 Cr N6 O4.88
• Calculated formula: C20 H42 Cl3 Cr N6 O4.875
• Title of publication: Geometrical isomerism in octahedral complexes arising from the presence of a fused ring on a triaza macrocycle
• Authors of publication: Comba, Peter; DeIuliis, Geoffry N.; Lawrance, Geoffrey A.; Luther, Stephan M.; Maeder, Marcel; Nolan, Annette L.; Robertson, Mark J.; Turner, Peter
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 11
• Pages of publication: 2188
• a: 18.936 ± 0.004 Å
• b: 29.495 ± 0.005 Å
• c: 11.545 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6448 ± 2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1134
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1773
• Weighted residual factors for all reflections included in the refinement: 0.1943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.568
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No