Information card for entry 7011711

Structure parameters

• Chemical name: Rac-bis[1,2-bis(1H-benzimidazol-2-yl)-1,2-ethanediol] nickel(II) dinitrate
• Formula: C36 H38 N10 Ni O12
• Calculated formula: C36 H38 N10 Ni O12
• SMILES: c12[C@H]3[C@@H](O)c4n([Ni]56([n]1c1ccccc1[nH]2)(O3)[n]1c([C@@H]([C@@H](O)c2[n]5c3ccccc3[nH]2)O6)[nH]c2c1cccc2)c1ccccc1[nH]4.N(=O)(=O)[O-].OCC.C(C)O.N(=O)(=O)[O-].c12[C@@H]3[C@H](O)c4n([Ni]56([n]1c1ccccc1[nH]2)(O3)[n]1c([C@H]([C@H](O)c2[n]5c3ccccc3[nH]2)O6)[nH]c2c1cccc2)c1ccccc1[nH]4.N(=O)(=O)[O-].OCC.C(C)O.N(=O)(=O)[O-]
• Title of publication: 1,2-Bis(2-benzimidazolyl)-1,2-ethanediol, a chiral, tridentate, facially coordinating ligand
• Authors of publication: Katharina Isele; Vanessa Broughton; Craig J. Matthews; Alan F. Williams; Gérald Bernardinelli; Patrick Franz; Silvio Decurtins
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 20
• Pages of publication: 3899 - 3905
• a: 22.6083 ± 0.0011 Å
• b: 11.5953 ± 0.0007 Å
• c: 15.0449 ± 0.0007 Å
• α: 90°
• β: 96.565 ± 0.006°
• γ: 90°
• Cell volume: 3918.2 ± 0.4 ų
• Cell temperature: 200 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 2.35
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No