Information card for entry 7013595

Structure parameters

• Formula: C14 H18 O5 P2 S
• Calculated formula: C14 H18 O5 P2 S
• SMILES: S=P(c1cccc2cccc(c12)P(=O)(OC)OC)(OC)OC
• 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: 8.7123 ± 0.0011 Å
• b: 11.3762 ± 0.0014 Å
• c: 16.496 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1635 ± 0.3 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No