Information card for entry 4348513

Structure parameters

• Formula: C30 H54 Cl Cr N4 Si2
• Calculated formula: C30 H54 Cl Cr N4 Si2
• SMILES: C(#CC#C[Si](C)(C)C)[Cr]123([NH]4C(C)(C)C[C@@H]([NH]3CC[NH]2C(C[C@@H]([NH]1CC4)C)(C)C)C)C#CC#C[Si](C)(C)C.[Cl-].C(#CC#C[Si](C)(C)C)[Cr]123([NH]4C(C)(C)C[C@H]([NH]3CC[NH]2C(C[C@H]([NH]1CC4)C)(C)C)C)C#CC#C[Si](C)(C)C.[Cl-]
• Title of publication: Cr(III)-HMC (HMC = 5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane) Alkynyl Complexes: Preparation and Emission Properties.
• Authors of publication: Tyler, Sarah F.; Judkins, Eileen C.; Song, You; Cao, Fan; McMillin, David R.; Fanwick, Phillip E.; Ren, Tong
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 17
• Pages of publication: 8736 - 8743
• a: 12.2089 ± 0.0005 Å
• b: 12.8204 ± 0.0005 Å
• c: 22.5411 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3528.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No