Information card for entry 4303553

Structure parameters

• Common name: distorted Nicotinic acid tetraethylene glycol calcium iodide trihydrat
• Formula: C20 H30 Ca I2 N2 O10
• Calculated formula: C20 H30 Ca I2 N2 O10
• SMILES: [I-].[I-].[Ca]123([O](CC[O]3CCOC(c3cccnc3)=[O]2)CC[O]1CCOC(=O)c1cccnc1)([OH2])([OH2])[OH2]
• Title of publication: Multitopic Ligand Design: A Concept for Single-Source Precursors
• Authors of publication: Fabienne Gschwind; Olha Sereda; Katharina M. Fromm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 10535 - 10547
• a: 11.368 ± 0.002 Å
• b: 17.383 ± 0.004 Å
• c: 14.505 ± 0.003 Å
• α: 90°
• β: 93.26 ± 0.03°
• γ: 90°
• Cell volume: 2861.7 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.1117
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No