Information card for entry 4348511

Structure parameters

• Formula: C32 H46 Cl Cr N4
• Calculated formula: C32 H46 Cl Cr N4
• SMILES: [Cr]123([NH]4C(C[C@@H]([NH]2CC[NH]3C(C[C@@H]([NH]1CC4)C)(C)C)C)(C)C)(C#Cc1ccccc1)C#Cc1ccccc1.[Cl-].[Cr]123([NH]4C(C[C@H]([NH]2CC[NH]3C(C[C@H]([NH]1CC4)C)(C)C)C)(C)C)(C#Cc1ccccc1)C#Cc1ccccc1.[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: 19.0947 ± 0.0003 Å
• b: 15.2858 ± 0.0002 Å
• c: 21.6894 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6330.7 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No