Information card for entry 7028940

Structure parameters

• Formula: C88 H132 N4 Na4 O4
• Calculated formula: C88 H132 N4 Na4 O4
• SMILES: c12c([N]3(c4c(cc(cc4C(C)C)C(C)C)C(C)C)[Na][N]1(c1c(cc(cc1C(C)C)C(C)C)C(C)C)[Na]3([O]1CCCC1)[O]1CCCC1)cccc2
• Title of publication: Alkali metal derivatives of an ortho-phenylene diamine.
• Authors of publication: Robinson, Sarah; Davies, E. Stephen; Lewis, William; Blake, Alexander J.; Liddle, Stephen T.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 11
• Pages of publication: 4351 - 4360
• a: 10.658 ± 0.0003 Å
• b: 24.4174 ± 0.0005 Å
• c: 16.7902 ± 0.0004 Å
• α: 90°
• β: 106.983 ± 0.003°
• γ: 90°
• Cell volume: 4178.95 ± 0.19 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.0725
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No