Information card for entry 7032121

Structure parameters

• Formula: C28 H40 Cl3 N2 P
• Calculated formula: C28 H40 Cl3 N2 P
• SMILES: ClP(=C1N(CCCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(Cl)Cl
• Title of publication: Expanded ring N-heterocyclic carbene adducts of group 15 element trichlorides: synthesis and reduction studies.
• Authors of publication: Sidiropoulos, Anastas; Osborne, Brooke; Simonov, Alexandr N.; Dange, Deepak; Bond, Alan M.; Stasch, Andreas; Jones, Cameron
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 39
• Pages of publication: 14858 - 14864
• a: 8.1527 ± 0.0016 Å
• b: 10.83 ± 0.002 Å
• c: 31.317 ± 0.006 Å
• α: 90°
• β: 95.02 ± 0.03°
• γ: 90°
• Cell volume: 2754.5 ± 0.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0404
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No