Information card for entry 7022914

Structure parameters

• Formula: C8 H18 N2 O4
• Calculated formula: C8 H18 N2 O4
• SMILES: CC(=O)[O-].C1C[NH2+]CC[NH2+]1.CC(=O)[O-]
• Title of publication: First structurally characterized self-assembly of bipodal N-thiophosphorylated bis-thiourea with Co(II): magnetic properties and thermal decomposition.
• Authors of publication: Safin, Damir A.; Babashkina, Maria G.; Railliet, Antoine P.; Tumanov, Nikolay A.; Robeyns, Koen; Devlin, Eamonn; Sanakis, Yiannis; Filinchuk, Yaroslav; Garcia, Yann
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 15
• Pages of publication: 5532 - 5538
• a: 5.7855 ± 0.0003 Å
• b: 7.0039 ± 0.0011 Å
• c: 7.4459 ± 0.0011 Å
• α: 117.795 ± 0.016°
• β: 100.317 ± 0.009°
• γ: 90.118 ± 0.009°
• Cell volume: 261.32 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No