Information card for entry 7110694

Structure parameters

• Common name: Di-tBu-pyrrolyl-THF-calcium
• Formula: C45 H79 Ca1.5 N3 O1.5
• Calculated formula: C45 H79 Ca1.5 N3 O1.5
• Title of publication: Synthesis and structure of η5-bonded pyrrolyl complexes of calcium and strontium
• Authors of publication: Schumann, Herbert; Gottfriedsen, Jochen; Demtschuk, Jörg
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 20
• Pages of publication: 2091
• a: 36.43 ± 0.02 Å
• b: 14.843 ± 0.003 Å
• c: 18.053 ± 0.003 Å
• α: 90°
• β: 108.45 ± 0.03°
• γ: 90°
• Cell volume: 9260 ± 6 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1009
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.2139
• Weighted residual factors for all reflections included in the refinement: 0.2314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No