Information card for entry 7032124

Structure parameters

• Formula: C50 H64 N4
• Calculated formula: C50 H64 N4
• SMILES: C1(N(CCCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C1N(CCCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.c1ccccc1
• 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: 11.656 ± 0.002 Å
• b: 14.612 ± 0.003 Å
• c: 23.686 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4034.1 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.7109 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No