Information card for entry 2021510

Structure parameters

• Chemical name: Di-μ-aqua-bis{[2-(3,4-dichlorophenyl)acetato-κ<i>O</i>](1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')sodium(I)}
• Formula: C40 H30 Cl4 N4 Na2 O6
• Calculated formula: C40 H30 Cl4 N4 Na2 O6
• SMILES: [Na]12(OC(=O)Cc3cc(Cl)c(Cl)cc3)([n]3cccc4ccc5ccc[n]1c5c34)[OH2][Na]1(OC(=O)Cc3cc(Cl)c(Cl)cc3)([n]3cccc4ccc5ccc[n]1c5c34)[OH2]2
• Title of publication: Crystal structure, shape analysis and bioactivity of new Li^I^, Na^I^ and Mg^II^ complexes with 1,10-phenanthroline and 2-(3,4-dichlorophenyl)acetic acid
• Authors of publication: Shah, Syed Raza; Shah, Zarbad; Ullah, Najeeb; Hussain, Javid; Al-Harrasi, Rashid; Khan, Ajmal; Rawson, Jeremy M.; Al-Harrasi, Ahmed; Anwar, Muhammad U.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 3
• a: 6.9518 ± 0.001 Å
• b: 10.8369 ± 0.0016 Å
• c: 13.5077 ± 0.0017 Å
• α: 82.823 ± 0.006°
• β: 83.7 ± 0.006°
• γ: 71.92 ± 0.007°
• Cell volume: 957.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No