Information card for entry 8102063

Structure parameters

• Chemical name: diaquabis(1,10-phenanthroline-k^2^N,N')sodium chloride
• Formula: C24 H20 Cl N4 Na O2
• Calculated formula: C24 H20 Cl N4 Na O2
• SMILES: [Na]12([n]3cccc4ccc5ccc[n]1c5c34)([n]1cccc3ccc4ccc[n]2c4c13)([OH2])[OH2].[Cl-]
• Title of publication: Crystal structure of diaquabis(1,10-phenanthroline-κ^2^N,N') sodium chloride, [Na(H~2~O)~2~(C~12~H~8~N~2~)~2~]Cl
• Authors of publication: Zhang, B.-S.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 4
• Pages of publication: 509 - 510
• a: 16.352 ± 0.003 Å
• b: 15.579 ± 0.003 Å
• c: 9.1318 ± 0.0018 Å
• α: 90°
• β: 104.54 ± 0.03°
• γ: 90°
• Cell volume: 2251.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1234
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No