Information card for entry 4337341

Structure parameters

• Formula: C31 H46 N4
• Calculated formula: C31 H46 N4
• SMILES: [nH]1c(cc(c1c1nc(ccc1)c1[nH]c(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.N#CC
• Title of publication: Probing the steric and electronic characteristics of a new bis-pyrrolide pincer ligand.
• Authors of publication: Komine, Nobuyuki; Buell, René W; Chen, Chun-Hsing; Hui, Alice K.; Pink, Maren; Caulton, Kenneth G.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 1361 - 1369
• a: 9.992 ± 0.002 Å
• b: 10.534 ± 0.002 Å
• c: 15.403 ± 0.004 Å
• α: 81.777 ± 0.008°
• β: 74.7 ± 0.008°
• γ: 72.946 ± 0.008°
• Cell volume: 1491.2 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No