Information card for entry 2010685

Structure parameters

• Chemical name: Bis[chlorobis(1,10-phenanthroline-N,N')(thiourea-S)nickel(II)]chloride nitrate diethanol solvate
• Formula: C54 H52 Cl3 N13 Ni2 O5 S2
• Calculated formula: C54 H52 Cl3 N13 Ni2 O5 S2
• SMILES: c1ccc2ccc3ccc[n]4[Ni]5([n]6c7c8c(ccc7ccc6)ccc[n]58)(Cl)([n]1c2c34)[S]=C(N)N.[Cl-].N(=O)(=O)[O-].OCC.c1ccc2ccc3ccc[n]4[Ni]5(Cl)([n]1c2c34)([n]1cccc2ccc3ccc[n]5c3c12)[S]=C(N)N.C(C)O
• Title of publication: Bis[chlorobis(1,10-phenanthroline-<i>N</i>,<i>N</i>')(thiourea-<i>S</i>)nickel(II)] chloride nitrate diethanol solvate
• Authors of publication: Leopoldo Suescun; Alvaro W. Mombrú; Raúl A. Mariezcurrena; Helena Pardo; Silvia Russi; Ricardo Baggio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 2
• Pages of publication: 179 - 181
• a: 22.813 ± 0.004 Å
• b: 29.024 ± 0.006 Å
• c: 17.113 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11331 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No