Information card for entry 7214891

Structure parameters

• Formula: C36 H26 Br2 Cl4 N8 Ni2 O2 S2
• Calculated formula: C36 H26 Br2 Cl4 N8 Ni2 O2 S2
• SMILES: c1ccc2c3c(c4c5[n](ccc4)[Ni]4([n]1c25)([OH]C)(Cl)[Cl][Ni]1([n]2cccc5c6c(c7ccc[n]1c7c25)[nH]c(n6)c1sc(Br)cc1)([OH]C)(Cl)[Cl]4)[nH]c(n3)c1sc(Br)cc1
• Title of publication: Comparative structural and spectral analyses for mononuclear and dinuclear metal complexes of 2-thiophen and 2-(5-bromothiophen) imidazo[4,5-f][1,10]phenanthroline
• Authors of publication: Xu, Feng; Peng, Yu-Xin; Hu, Bin; Tao, Tao; Huang, Wei
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 8023
• a: 8.186 ± 0.0014 Å
• b: 10.3316 ± 0.0017 Å
• c: 12.858 ± 0.002 Å
• α: 109.506 ± 0.002°
• β: 93.424 ± 0.002°
• γ: 102.044 ± 0.002°
• Cell volume: 992.6 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No