Information card for entry 7114381

Structure parameters

• Formula: C9 H15 N2 O P S2
• Calculated formula: C9 H15 N2 O P S2
• SMILES: S=P([S-])(NCC[NH3+])c1ccc(OC)cc1
• Title of publication: An unprecedented example of a cis-phosphonodithioato nickel(ii) complex built by an extensive hydrogen bonding supramolecular network
• Authors of publication: Albano, Vincenzo G.; Aragoni, M. Carla; Arca, Massimiliano; Castellari, Carlo; Demartin, Francesco; Devillanova, Francesco A.; Isaia, Francesco; Lippolis, Vito; Loddo, Laura; Verani, Gaetano
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 11
• Pages of publication: 1170
• a: 14.4077 ± 0.0013 Å
• b: 6.1908 ± 0.0005 Å
• c: 13.7291 ± 0.0012 Å
• α: 90°
• β: 90.24 ± 0.01°
• γ: 90°
• Cell volume: 1224.56 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0737
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No