Information card for entry 7027592

Structure parameters

• Formula: C23 H24 Fe2 N2 O P2 S3
• Calculated formula: C23 H24 Fe2 N2 O P2 S3
• SMILES: [Fe]12345678([c]9([P@@](=S)(O[P@@](=S)(N=C=S)[c]%10%11[Fe]%12%13%14%15%16%17%18([cH]%10[cH]%12[cH]%13[cH]%11%14)[cH]%10[cH]%15[cH]%16[cH]%17[cH]%18%10)N(C)C)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.[Fe]12345678([c]9([P@](=S)(O[P@](=S)(N=C=S)[c]%10%11[Fe]%12%13%14%15%16%17%18([cH]%10[cH]%12[cH]%13[cH]%11%14)[cH]%10[cH]%15[cH]%16[cH]%17[cH]%18%10)N(C)C)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Reactions of dithiadiphosphetane disulfides with organonitrogen compounds †
• Authors of publication: St John Foreman, Mark; Mortimer, Roger J.; Slawin, Alexandra M. Z.; Woollins, J. Derek
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 19
• Pages of publication: 3419
• a: 11.776 ± 0.003 Å
• b: 12.172 ± 0.002 Å
• c: 9.949 ± 0.001 Å
• α: 106.28 ± 0.01°
• β: 108.82 ± 0.01°
• γ: 80.96 ± 0.02°
• Cell volume: 1292.2 ± 0.4 ų
• Cell temperature: 293.2 K
• Ambient diffraction temperature: 293.2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections included in the refinement: 0.0393
• Goodness-of-fit parameter for all reflections included in the refinement: 2.084
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No