Information card for entry 7104234

Structure parameters

• Formula: C48 H43 Br3 Ca N8 O12 Ti
• Calculated formula: C48 H43 Br3 Ca N8 O12 Ti
• SMILES: [Ca]12345678[O](c9c(O%10)cccc9C=[N]8NC(=[O]7)c7ccc(cc7)Br)[Ti]%1078([O]1c1c(O7)cccc1C=[N]2NC(=[O]3)c1ccc(cc1)Br)[O]4c1c(O8)cccc1C=[N]5NC(=[O]6)c1ccc(cc1)Br.O.O=CN(C)C.O=CN(C)C
• Title of publication: Self-assembly of heterodinuclear triple-stranded helicates: control by coordination number and charge.
• Authors of publication: Albrecht, Markus; Liu, Yufeng; Zhu, Sascha S; Schalley, Christoph A; Fröhlich, Roland
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 10
• Pages of publication: 1195 - 1197
• a: 12.0297 ± 0.0002 Å
• b: 13.9988 ± 0.0002 Å
• c: 17.2548 ± 0.0003 Å
• α: 77.225 ± 0.001°
• β: 86.651 ± 0.001°
• γ: 65.781 ± 0.001°
• Cell volume: 2582.68 ± 0.07 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No