Information card for entry 7013594

Structure parameters

• Formula: C14 H18 O4 P2 Se2
• Calculated formula: C14 H18 O4 P2 Se2
• SMILES: [Se]=P(c1cccc2cccc(c12)P(=[Se])(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: 9.9621 ± 0.0014 Å
• b: 14.375 ± 0.002 Å
• c: 14.56 ± 0.002 Å
• α: 111.39 ± 0.002°
• β: 99.658 ± 0.002°
• γ: 108.66 ± 0.002°
• Cell volume: 1741.1 ± 0.4 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No