Information card for entry 1516933

Structure parameters

• Formula: C44 H64 B N3 Ni2 O8
• Calculated formula: C44 H64 B N3 Ni2 O8
• SMILES: [Ni]1234([O](C)CC[N]4(CC[O]1C)CC1[O]2[Ni]24([O]=C(O3)C)([O]=C(O2)C)[N](C1)(C)CC[N]4(C)C)[OH]CC.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 14.169 ± 0.006 Å
• b: 18.064 ± 0.007 Å
• c: 18.342 ± 0.008 Å
• α: 90°
• β: 98.824 ± 0.004°
• γ: 90°
• Cell volume: 4639 ± 3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No