Information card for entry 2009090

Structure parameters

• Chemical name: spiro-1',1'-(2-methylamino-tio-troponyl)-2',4',6'-trinitrocyclohexadiene.
• Formula: C14 H10 N4 O6 S
• Calculated formula: C14 H10 N4 O6 S
• SMILES: S1C2(N([C+]3C=CC=CC=C13)C)C(=C[C-](N(=O)=O)C=C2N(=O)=O)N(=O)=O
• Title of publication: 2,3-Dihydro-3-methyl-2',4',6'-trinitrospiro[1,3-thiazolotropylium-2,1'-cyclohexadienide]
• Authors of publication: Borbulevych, Oleg Ya.; Shishkin, Oleg V.; Budarina, Zoya N.; Antipin, Michail Yu.; Olekhnovich, Lev P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1915 - 1918
• a: 7.25 ± 0.003 Å
• b: 9.938 ± 0.005 Å
• c: 11.169 ± 0.006 Å
• α: 72.88 ± 0.04°
• β: 82.74 ± 0.04°
• γ: 83.4 ± 0.04°
• Cell volume: 760.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1571
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections: 0.2095
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections: 0.93
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No