Information card for entry 2242246

Structure parameters

• Formula: C18 H36 Co N10 O12 S2
• Calculated formula: C18 H36 Co N10 O12 S2
• SMILES: [Co]([OH2])([OH2])([OH2])([OH2])(N=C=S)N=C=S.O=C1N(C(=O)N(c2ncn(c12)C)C)C.O.O.O=C1N(c2ncn(c2C(=O)N1C)C)C.O.O
• Title of publication: Crystal structure of the tetraaquabis(thiocyanato-κ<i>N</i>)cobalt(II)‒caffeine‒water (1/2/4) co-crystal
• Authors of publication: El Hamdani, H.; El Amane, M.; Duhayon, C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 980 - 982
• a: 10.65854 ± 0.00019 Å
• b: 8.16642 ± 0.00014 Å
• c: 18.0595 ± 0.0003 Å
• α: 90°
• β: 96.4701 ± 0.0015°
• γ: 90°
• Cell volume: 1561.93 ± 0.05 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0265
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for all reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0223
• Weighted residual factors for all reflections included in the refinement: 0.0219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1285
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes