Information card for entry 7055702

Structure parameters

• Common name: 03115
• Formula: C36 H80 Ca I2 N8 O4
• Calculated formula: C36 H80 Ca I2 N8 O4
• Title of publication: Selective modification of the metal coordination environment in heavy alkaline‒earth iodide complexes
• Authors of publication: Fitts, Lacey S.; Bierschenk, Eric J.; Hanusa, Timothy P.; Rheingold, Arnold L.; Pink, Maren; Young, Victor G.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 10
• Pages of publication: 8229
• a: 16.066 ± 0.002 Å
• b: 19.561 ± 0.002 Å
• c: 15.994 ± 0.002 Å
• α: 90°
• β: 99.274 ± 0.002°
• γ: 90°
• Cell volume: 4960.7 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0331
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No