Information card for entry 2238219

Structure parameters

• Chemical name: <i>cis</i>-(1,4,8,11-Tetraazacyclotetradecane-κ<i>N</i>^4^)bis(thiocyanato-κ<i>N</i>)chromium(III) thiocyanate
• Formula: C13 H24 Cr N7 S3
• Calculated formula: C13 H24 Cr N7 S3
• SMILES: [Cr]123([NH]4CCC[NH]1CC[NH]3CCC[NH]2CC4)(N=C=S)N=C=S.[S-]C#N
• Title of publication: <i>cis</i>-(1,4,8,11-Tetraazacyclotetradecane-κ<i>N</i>^4^)bis(thiocyanato-κ<i>N</i>)chromium(III) thiocyanate
• Authors of publication: Moon, Dohyun; Choi, Jong-Ha; Ryoo, Keon Sang; Hong, Yong Pyo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: m376 - m377
• a: 10.59 ± 0.002 Å
• b: 7.697 ± 0.0015 Å
• c: 23.75 ± 0.005 Å
• α: 90°
• β: 94.7 ± 0.03°
• γ: 90°
• Cell volume: 1929.4 ± 0.7 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 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: 0.0376
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.74 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes