Information card for entry 2228109

Structure parameters

• Chemical name: 6-Amino-5-(1-amino-2,2-dicyanovinyl)-3,3a,4,5-tetrahydro-2<i>H</i>-indene- 4-spiro-1'-cyclopentane-3a,7-dicarbonitrile‒thiophene-2-carbaldehyde (1/0.5)
• Formula: C21.5 H20 N6 O0.5 S0.5
• Calculated formula: C21.5 H20 N6 O0.5 S0.5
• SMILES: N#CC(=C([C@H]1C(=C(C#N)C2=CCC[C@]2(C21CCCC2)C#N)N)N)C#N.O=Cc1cccs1.N#CC(=C([C@@H]1C(=C(C#N)C2=CCC[C@@]2(C21CCCC2)C#N)N)N)C#N.O=Cc1cccs1
• Title of publication: 6-Amino-5-(1-amino-2,2-dicyanovinyl)-3,3a,4,5-tetrahydro-2<i>H</i>-indene-4-spiro-1'-cyclopentane-3a,7-dicarbonitrile‒thiophene-2-carbaldehyde (1/0.5)
• Authors of publication: Asiri, Abdullah M.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2484 - o2485
• a: 12.0181 ± 0.0014 Å
• b: 13.8109 ± 0.0015 Å
• c: 13.9 ± 0.0015 Å
• α: 60.703 ± 0.001°
• β: 77.841 ± 0.002°
• γ: 89.879 ± 0.002°
• Cell volume: 1953.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1403
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1802
• Weighted residual factors for all reflections included in the refinement: 0.2161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes