Information card for entry 2011078

Structure parameters

• Formula: C16 H16 N4
• Calculated formula: C16 H16 N4
• SMILES: NC1=C(C2=CCCC2C2(C1(C#N)C#N)CCCC2)C#N
• Title of publication: 6-Amino-5,5,7-tricyano-3,3a,4,5-tetrahydro-2<i>H</i>-indene-4-spirocyclopentane
• Authors of publication: Nesterov, Vladimir N.; Viltchinskaia, Elena A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 7
• Pages of publication: 872 - 873
• a: 6.417 ± 0.003 Å
• b: 8.963 ± 0.004 Å
• c: 11.902 ± 0.006 Å
• α: 93.35 ± 0.04°
• β: 90.89 ± 0.04°
• γ: 92.88 ± 0.04°
• Cell volume: 682.4 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes