Information card for entry 7208721

Structure parameters

• Formula: C64 H60 N8 Ni O3
• Calculated formula: C64 H60 N8 Ni O3
• SMILES: [OH-].O.c1n(c(c(c2ccccc2)[n]1[Ni]([n]1cn(c(c1c1ccccc1)c1ccccc1)C)([n]1cn(c(c1c1ccccc1)c1ccccc1)C)[n]1cn(c(c1c1ccccc1)c1ccccc1)C)c1ccccc1)C.[OH-]
• Title of publication: Supramolecular patterns of cationic and neutral Ni(ii) complexes from the interplay of hydrogen-bonding, stacking interactions and metal-coordination motifs
• Authors of publication: Kounavi, Konstantina A.; Moushi, Eleni E.; Manos, Manolis J.; Papatriantafyllopoulou, Constantina; Tasiopoulos, Anastasios J.; Nastopoulos, Vassilios
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 6492
• a: 11.4027 ± 0.0003 Å
• b: 23.4885 ± 0.0006 Å
• c: 22.6238 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6059.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No