Information card for entry 8102844

Structure parameters

• Chemical name: 2,2'-dinitro-2,2'-[(1,4-butylene)dioxybis(nitrilomethylidyne)]dibenzene
• Formula: C18 H18 N4 O6
• Calculated formula: C18 H18 N4 O6
• Title of publication: Crystal structure of 2,2'-dinitro-2,2'-[(1,4-butylene)dioxybis(nitrilomethylidyne)]dibenzene, C18H18N4O6
• Authors of publication: Lan-Qin Chai; Yu-Li Zhang; Xiao-Qin Ding
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 4
• Pages of publication: 685
• a: 4.668 ± 0.004 Å
• b: 15.112 ± 0.013 Å
• c: 12.756 ± 0.011 Å
• α: 90°
• β: 95.459 ± 0.01°
• γ: 90°
• Cell volume: 895.8 ± 1.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• 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: 0.0464
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No