Information card for entry 7102494

Structure parameters

• Formula: C96 H76 Br2 Cu2 F12 N8 P2
• Calculated formula: C112 Br2 Cu2 F12 N8 P2
• SMILES: c1(c(cc(cc1C)C)C)c1[n]2c3c(cc1)ccc1cc(c([n](c31)[Cu]12[n]2cccc3c2c2[n]1cccc2cc3)c1c(c(c(Br)c(c1C)C)C)C)C#Cc1ccc(C#Cc2cc3ccc4ccc(c5c(cc(cc5C)C)C)[n]5c4c3[n](c2c2c(c(c(Br)c(c2C)C)C)C)[Cu]25[n]3cccc4ccc5ccc[n]2c5c34)cc1.[P](F)(F)(F)(F)(F)[F-].C(c1ccccc1).[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Self-assembly of heteroleptic [2 x 2] and [2 x 3] nanogrids.
• Authors of publication: Schmittel, Michael; Kalsani, Venkateshwarlu; Fenske, Dieter; Wiegrefe, Andreas
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 5
• Pages of publication: 490 - 491
• a: 10.446 ± 0.002 Å
• b: 14.079 ± 0.003 Å
• c: 16.801 ± 0.003 Å
• α: 84.7 ± 0.03°
• β: 80.32 ± 0.03°
• γ: 88.63 ± 0.03°
• Cell volume: 2425.2 ± 0.8 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.1176
• Residual factor for significantly intense reflections: 0.1084
• Weighted residual factors for significantly intense reflections: 0.3341
• Weighted residual factors for all reflections included in the refinement: 0.3407
• Goodness-of-fit parameter for all reflections included in the refinement: 2.614
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No