Information card for entry 7103441

Structure parameters

• Formula: C56 H74 Ca N4 O2
• Calculated formula: C56 H74 Ca N4 O2
• Title of publication: Heavier group 2 element-catalysed hydroamination of isocyanates.
• Authors of publication: Barrett, Anthony G M; Boorman, Tanya C; Crimmin, Mark R; Hill, Michael S; Kociok-Köhn, Gabriele; Procopiou, Panayiotis A
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 41
• Pages of publication: 5206 - 5208
• a: 12.3837 ± 0.0002 Å
• b: 19.3136 ± 0.0003 Å
• c: 21.3459 ± 0.0004 Å
• α: 90°
• β: 93.524 ± 0.001°
• γ: 90°
• Cell volume: 5095.73 ± 0.15 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0935
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No