Information card for entry 7201094

Structure parameters

• Formula: C57 H57 B N6 Ni O3
• Calculated formula: C57 H57 B N6 Ni O3
• SMILES: [Ni]1234([n]5c(cccc5C[N]1(Cc1[n]2c(ccc1)C)Cc1[n]3c(ccc1)C)C)[OH][C@@H](C(=O)O4)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC
• Title of publication: Role of α-hydroxycarboxylic acids in the construction of supramolecular assemblies of nickel(ii) complexes with nitrogen donor coligands
• Authors of publication: Halder, Partha; Chakraborty, Biswarup; Banerjee, Priya Ranjan; Zangrando, Ennio; Paine, Tapan Kanti
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 2650
• a: 12.615 ± 0.002 Å
• b: 11.356 ± 0.002 Å
• c: 17.992 ± 0.003 Å
• α: 90°
• β: 107.62 ± 0.02°
• γ: 90°
• Cell volume: 2456.5 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No