Information card for entry 7002999

Structure parameters

• Formula: C34 H18 Cl2 Fe N2 O6
• Calculated formula: C34 H18 Cl2 Fe N2 O6
• SMILES: [Fe]12(Cl)(Cl)([O]=C3c4ccccc4c4c5c3[n]1ccc5cc1OCOc41)[O]=C1c3ccccc3c3c4c1[n]2ccc4cc1OCOc31
• Title of publication: Divalent later transition metal complexes of the traditional chinese medicine (TCM) liriodenine: coordination chemistry, cytotoxicity and DNA binding studies
• Authors of publication: Liu, Yan-Cheng; Chen, Zhen-Feng; Liu, Li-Min; Peng, Yan; Hong, Xue; Yang, Bin; Liu, Hua-Gang; Liang, Hong; Orvig, Chris
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 48
• Pages of publication: 10813 - 10823
• a: 15.1902 ± 0.0016 Å
• b: 14.1042 ± 0.0016 Å
• c: 25.189 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5396.6 ± 0.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.26
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No