Information card for entry 2009158

Structure parameters

• Formula: C19 H25 Ca N3 O5 S2
• Calculated formula: C19 H25 Ca N3 O5 S2
• SMILES: [Ca+2].N#C[S-].N#C[S-].N1(CCOCCOCCOCCOCC1)c1c(=O)ccccc1
• Title of publication: <i>N</i>-(Tropon-2-yl)-1,4,7,10-tetraoxa-13-azacyclopentadecane with calcium thiocyanate
• Authors of publication: Kubo, Kanji; Yamamoto, Emi; Kato, Nobuo; Mori, Akira
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1819 - 1821
• a: 13.356 ± 0.005 Å
• b: 23.06 ± 0.005 Å
• c: 14.719 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 4533 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes