Information card for entry 7214887

Structure parameters

• Formula: C19 H16 Br Cl N4 O5 S
• Calculated formula: C19 H16 Br Cl N4 O5 S
• SMILES: Brc1ccc(c2nc3c4ccc[nH]c4c4c(c3[nH+]2)cccn4)s1.C(C)O.Cl(=O)(=O)(=O)[O-]
• 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: 15.333 ± 0.011 Å
• b: 8.37 ± 0.008 Å
• c: 17.857 ± 0.013 Å
• α: 90°
• β: 111.57 ± 0.03°
• γ: 90°
• Cell volume: 2131 ± 3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0614
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No