Information card for entry 7238389

Structure parameters

• Formula: C64 H64 B N4 Na Ni2 O8
• Calculated formula: C64 H64 B N4 Na Ni2 O8
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c12c3[O](CC)[Na]45[O]2[Ni]26[N](=Cc1ccc3)CC[N]2=Cc1cccc([O]5CC)c1[O]46.[N]12=Cc3c(O[Ni]42[N](=Cc2cccc(OCC)c2O4)CC1)c(ccc3)OCC
• Title of publication: Syntheses, crystal structures and supramolecular topologies of nickel(II)‒s/p/d10/NH4+ complexes derived from a compartmental ligand
• Authors of publication: Sarkar, Sohini; Mohanta, Sasankasekhar
• Journal of publication: RSC Advances
• Year of publication: 2011
• Journal volume: 1
• Journal issue: 4
• Pages of publication: 640
• a: 18.056 ± 0.003 Å
• b: 19.572 ± 0.003 Å
• c: 18.29 ± 0.003 Å
• α: 90°
• β: 109.934 ± 0.002°
• γ: 90°
• Cell volume: 6076.3 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.076
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No