Information card for entry 2011466

Structure parameters

• Chemical name: catena-Bis(thiocyanato)bis(diphenylthiourea)cadmium(II) dihydrate
• Formula: C28 H28 Cd N6 O2 S4
• Calculated formula: C28 H28 Cd N6 O2 S4
• SMILES: [Cd]1(SC#N)(N=C=S)([S]=C(Nc2ccccc2)Nc2ccccc2)([S]=C(Nc2ccccc2)Nc2ccccc2)SC#[N][Cd](SC#[N]1)([S]=C(Nc1ccccc1)Nc1ccccc1)[S]=C(Nc1ccccc1)Nc1ccccc1.O.O.O.O
• Title of publication: <i>catena</i>-Poly[[[bis(<i>N</i>,<i>N</i>'-diphenylthiourea)cadmium(II)]-di-μ-thiocyanato] dihydrate]
• Authors of publication: Zhu, Huai-Gang; Yang, Guang; Chen, Xiao-Ming; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 10
• Pages of publication: e430 - e431
• a: 5.643 ± 0.002 Å
• b: 15.625 ± 0.008 Å
• c: 17.641 ± 0.008 Å
• α: 90°
• β: 89.98 ± 0.04°
• γ: 90°
• Cell volume: 1555.4 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.058
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes