Information card for entry 2007699

Structure parameters

• Chemical name: (1RS,10aRS)-3-Imino-1-(2-thienyl)-1,2,3,9,10,10a-hexahydrophenanthrene-2,2,4- tricarbonitrile
• Formula: C21 H14 N4 S
• Calculated formula: C21 H14 N4 S
• SMILES: N#CC1=C2c3ccccc3CC[C@H]2[C@@H](C(C1=N)(C#N)C#N)c1cccs1.N#CC1=C2c3ccccc3CC[C@@H]2[C@H](C(C1=N)(C#N)C#N)c1cccs1
• Title of publication: (1<i>RS</i>,10a<i>RS</i>)-3-Imino-1-(2-thienyl)-1,2,3,9,10,10a-hexahydrophenanthrene-2,2,4-tricarbonitrile
• Authors of publication: Elgemeie, Galal E. H.; Farag, Dalia S.; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 10
• Pages of publication: 1466 - 1468
• a: 14.131 ± 0.003 Å
• b: 8.281 ± 0.002 Å
• c: 15.473 ± 0.003 Å
• α: 90°
• β: 108.36 ± 0.02°
• γ: 90°
• Cell volume: 1718.5 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.108
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.065
• Goodness-of-fit parameter for all reflections: 0.791
• Goodness-of-fit parameter for significantly intense reflections: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes