Information card for entry 2200713

Structure parameters

• Chemical name: trans-bis(isothiocyanato)bis(1,4-butanediamine)cobalt(III) thiocyanate
• Formula: C11 H24 Co N7 S3
• Calculated formula: C11 H24 Co N7 S3
• SMILES: [Co]12([NH2]CCCC[NH2]1)([NH2]CCCC[NH2]2)(N=C=S)N=C=S.N#C[S-]
• Title of publication: <i>trans</i>-Bis(1,4-butanediamine)bis(isothiocyanato)cobalt(III) thiocyanate
• Authors of publication: Fujimoto, Kazuya; Nagata, Kiyonori; Suzuki, Honoh; Kanamori, Kan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: m470 - m471
• a: 9.739 ± 0.002 Å
• b: 13.647 ± 0.004 Å
• c: 14.5479 ± 0.0019 Å
• α: 90°
• β: 107.79 ± 0.013°
• γ: 90°
• Cell volume: 1841.1 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0587
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes