Information card for entry 7028941

Structure parameters

• Formula: C96 H148 K4 N4 O6
• Calculated formula: C96 H148 K4 N4 O6
• SMILES: [K]12([O]3CCCC3)([O]3CCCC3)[N]3(c4c(cc(cc4C(C)C)C(C)C)C(C)C)c4ccccc4[N]1(c1c(cc(cc1C(C)C)C(C)C)C(C)C)[K]3[O]12CCCC1
• 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: 12.85 ± 0.003 Å
• b: 12.896 ± 0.004 Å
• c: 28.251 ± 0.008 Å
• α: 90°
• β: 100.892 ± 0.005°
• γ: 90°
• Cell volume: 4597 ± 2 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: 0.172
• Residual factor for significantly intense reflections: 0.107
• Weighted residual factors for significantly intense reflections: 0.2402
• Weighted residual factors for all reflections included in the refinement: 0.2695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No