Information card for entry 7053820

Structure parameters

• Formula: C13 H14 N2 O2 S2
• Calculated formula: C13 H14 N2 O2 S2
• Title of publication: Synthesis and properties of 5,6-dihydrodipyrrolo[1,2-d;2′,1′-g][1,4]diazepin-11-one
• Authors of publication: Johnston, Karen A.; McNab, Hamish
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 8
• Pages of publication: 1703
• a: 8.0365 ± 0.0002 Å
• b: 8.9123 ± 0.0002 Å
• c: 11.2816 ± 0.0003 Å
• α: 98.842 ± 0.001°
• β: 107.731 ± 0.001°
• γ: 111.521 ± 0.001°
• Cell volume: 683.11 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No