Information card for entry 7002064

Structure parameters

• Formula: C40 H58 Br2 N4 O5
• Calculated formula: C40 H56 Br2 N4 O5
• SMILES: C[n+]1cn(c2c1c(OCCCC)ccc2OCCCC)Cc1c(cccc1)Cn1c[n+](c2c1c(OCCCC)ccc2OCCCC)C.O.[Br-].[Br-]
• Title of publication: Palladium complexes of o-xylyl-linked alkoxybenzimidazolin-2-ylidenes: interesting structural conformations and application as pre-catalysts
• Authors of publication: Baker, Murray V.; Brown, David H.; Simpson, Peter V.; Skelton, Brian W.; White, Allan H.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 35
• Pages of publication: 7294
• a: 30.686 ± 0.003 Å
• b: 15.0391 ± 0.0006 Å
• c: 18.327 ± 0.001 Å
• α: 90°
• β: 102.091 ± 0.007°
• γ: 90°
• Cell volume: 8270.1 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1559
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.2354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No