Information card for entry 2103788

Structure parameters

• Chemical name: 1,1'-Dihydroxy-2,2'-(1,4,7,10-tetraoxadeca-1,10-diyl)-6,6'-(2,5-diazahexa-1,5- -diene-1,6-diyl)dibenzene
• Formula: C22 N2 O6
• Calculated formula: C22 N2 O6
• SMILES: Oc1c2cccc1OCCOCCOCCOc1cccc(C=NCCN=C2)c1O
• Title of publication: 22 Space-group changes
• Authors of publication: Clemente, Dore Augusto; Marzotto, Armando
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: 43 - 50
• a: 12.148 ± 0.002 Å
• b: 8.251 ± 0.002 Å
• c: 21.69 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2174.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0195
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 0.631
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No