Information card for entry 1516930

Structure parameters

• Formula: C40 H60 B Cl2 N7 Ni2 O3
• Calculated formula: C40 H60 B Cl2 N7 Ni2 O3
• SMILES: [Ni]1234([O]=C(N)N)[Cl][Ni]56([Cl]1)([O]2C(C[N]5(CC[N]6(C)C)C)C[N]4(CC[N]3(C)C)C)[N]#CC.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.O
• Title of publication: Synthesis and structures of urea-coordinated dinickel(II) complexes with binucleating ligand 1,3-bis(N-(2-(dimethylamino)ethyl)-N-methylamino)propan-2-ol (HL1) and its a nalogs
• Authors of publication: Katsura Mochizuki; Junpei Takahashi; Yukiko Ishima; Tomomi Shindo
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 400
• Pages of publication: 151 - 158
• a: 18.23 ± 0.003 Å
• b: 15.284 ± 0.003 Å
• c: 16.364 ± 0.004 Å
• α: 90°
• β: 101.445 ± 0.016°
• γ: 90°
• Cell volume: 4468.8 ± 1.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1336
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.1716
• Weighted residual factors for all reflections included in the refinement: 0.2124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No