Information card for entry 7035698

Structure parameters

• Formula: C8 H20 N2 P2 S2
• Calculated formula: C8 H20 N2 P2 S2
• SMILES: P1(=S)N(P(=S)N1C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis and structures of [S[double bond, length as m-dash](H)P(μ-NR)]2, potential building blocks for inorganic phosphorus-sulfur macrocycles.
• Authors of publication: Benson, Callum G. M.; Vasilenko, Vladislav; García-Rodríguez, Raúl; Bond, Andrew D.; González Calera, Silvia; Gade, Lutz H.; Wright, Dominic S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 32
• Pages of publication: 14242 - 14247
• a: 5.9112 ± 0.0002 Å
• b: 9.9768 ± 0.0003 Å
• c: 12.1132 ± 0.0003 Å
• α: 85.594 ± 0.002°
• β: 88.593 ± 0.002°
• γ: 79.055 ± 0.001°
• Cell volume: 699.27 ± 0.04 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No