Information card for entry 7013592

Structure parameters

• Formula: C14 H18 O6 P2
• Calculated formula: C14 H18 O6 P2
• SMILES: O=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: 13.286 ± 0.003 Å
• b: 8.201 ± 0.0015 Å
• c: 16.068 ± 0.003 Å
• α: 90°
• β: 112.762 ± 0.003°
• γ: 90°
• Cell volume: 1614.4 ± 0.6 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 4
• 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: 0.0347
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No