Information card for entry 2006211

Structure parameters

• Common name: cis-diisothiocyanato(cyclam)chromium(III) perchlorate
• Chemical name: cis-diisothiocyanato(1,4,8,11-tetraazacyclotetradecane)chromium(III) perchlorate
• Formula: C12 H24 Cl Cr N6 O4 S2
• Calculated formula: C12 H24 Cl Cr N6 O4 S2
• SMILES: [Cr]123([NH]4CC[NH]1CCC[NH]2CC[NH]3CCC4)(N=C=S)N=C=S.Cl(=O)(=O)(=O)[O-]
• Title of publication: <i>cis</i>-and <i>trans</i>-Diisothiocyanato(1,4,8,11-tetraazacyclotetradecane)chromium(III) Perchlorate
• Authors of publication: Friesen, Duane A.; Quail, J. Wilson; Waltz, William L.; Nashiem, Rodney E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 687 - 691
• a: 10.975 ± 0.002 Å
• b: 8.69 ± 0.002 Å
• c: 21.144 ± 0.004 Å
• α: 90°
• β: 90.607 ± 0.014°
• γ: 90°
• Cell volume: 2016.4 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• 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: 0.0837
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections: 0.1482
• Weighted residual factors for significantly intense reflections: 0.1172
• Goodness-of-fit parameter for all reflections: 1.06
• Goodness-of-fit parameter for significantly intense reflections: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No