Information card for entry 7026223

Structure parameters

• Formula: C53 H61 Cl5 N2
• Calculated formula: C46 H53 Cl5 N2
• SMILES: c1n(c2c(c3c4c2cccc4ccc3)[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.C(Cl)Cl.C(Cl)Cl.c1ccccc1C.[Cl-]
• Title of publication: Synthesis and coordination compounds of a bis(imino)acenaphthene (BIAN)-supported N-heterocyclic carbene.
• Authors of publication: Vasudevan, Kalyan V.; Butorac, Rachel R.; Abernethy, Colin D.; Cowley, Alan H.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 31
• Pages of publication: 7401 - 7408
• a: 12.958 ± 0.003 Å
• b: 17.012 ± 0.003 Å
• c: 21.45 ± 0.004 Å
• α: 90°
• β: 98.35 ± 0.03°
• γ: 90°
• Cell volume: 4678.3 ± 1.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.1912
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.1764
• Weighted residual factors for all reflections included in the refinement: 0.2089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No