Information card for entry 7027349

Structure parameters

• Chemical name: 2,6-(naphthalene-1,8-diyl)-3,4-dimethyl-1,3,5,2,6- thiadiazadiphosphinine-2,6-disulfide
• Formula: C13 H12 N2 P2 S3
• Calculated formula: C13 H12 N2 P2 S3
• SMILES: [P@]12(=S)S[P@](=S)(c3c4c1cccc4ccc3)N=C(N2C)C.[P@@]12(=S)S[P@@](=S)(c3c4c1cccc4ccc3)N=C(N2C)C
• Title of publication: New P‒S‒N containing ring systems. Reaction of 2,4-(naphthalene-1,8-diyl)-1,3,2,4-dithiadiphosphetane 2,4-disulfide with methylbis(trimethylsilyl)amine
• Authors of publication: Kilián, Petr; Marek, Jaromír; Marek, Radek; Tousek, Jaromír; Humpa, Otakar; Slawin, Alexandra M. Z.; Touzín, Jirí; Novosad, Josef; Woollins, J. Derek
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 13
• Pages of publication: 2231
• a: 7.038 ± 0.003 Å
• b: 27.939 ± 0.003 Å
• c: 7.891 ± 0.002 Å
• α: 90°
• β: 103.81 ± 0.03°
• γ: 90°
• Cell volume: 1506.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for all reflections: 0.0934
• Weighted residual factors for significantly intense reflections: 0.0874
• Goodness-of-fit parameter for all reflections: 1.03
• Goodness-of-fit parameter for significantly intense reflections: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No