Information card for entry 7013593

Structure parameters

• Formula: C15 H20 Cl2 O4 P2 S2
• Calculated formula: C15 H20 Cl2 O4 P2 S2
• SMILES: c1(cccc2c1c(ccc2)P(=S)(OC)OC)P(=S)(OC)OC.ClCCl
• Title of publication: A structural study of 1,8-bis(dimethyl phosphonito) naphthalene and related crowded chalcogeno derivatives
• Authors of publication: Kilian, Petr; Slawin, Alexandra M. Z.; Woollins, J. Derek
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 20
• Pages of publication: 3876
• a: 9.7707 ± 0.0019 Å
• b: 9.3104 ± 0.0018 Å
• c: 11.838 ± 0.002 Å
• α: 90°
• β: 108.487 ± 0.003°
• γ: 90°
• Cell volume: 1021.3 ± 0.3 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No