Information card for entry 4335042

Structure parameters

• Formula: C120 H94 Cl2 Mn2 N24 O24
• Calculated formula: C120 H94 Cl2 Mn2 N24 O24
• SMILES: C1(=O)[C@@H]2C[C@]34CN2C(=O)[C@@H]2C[C@]5(CN12)C(=O)N(C(=O)N5Cc1cc2c5cccc[n]5[Mn]567([n]2c(c1)c1cccc[n]51)[n]1c(cc(CN2[C@]5(C[C@H]8C(=O)N9[C@H](C(=O)N8C5)C[C@]5(C9)C(=O)N(C(=O)N5Cc5cc8c9cccc[n]9[Mn]9%10%11([n]%12c(cc(CN4C(=O)N(C3=O)c3ccccc3)cc%12c3cccc[n]%103)c3cccc[n]93)[n]8c(c5)c3cccc[n]%113)c3ccccc3)C(=O)N(C2=O)c2ccccc2)cc1c1cccc[n]71)c1cccc[n]61)c1ccccc1.C(=O)(C)[O-].[O-]Cl(=O)(=O)=O.C(=O)(C)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Architectural Spiroligomers Designed for Binuclear Metal Complex Templating
• Authors of publication: Shivaiah Vaddypally; Chongsong Xu; Senzhi Zhao; Yanfeng Fan; Christian E. Schafmeister; Michael J. Zdilla
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 6457 - 6463
• a: 39.647 ± 0.005 Å
• b: 15.4126 ± 0.0019 Å
• c: 27.329 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16700 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1634
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No