Information card for entry 4075779

Structure parameters

• Formula: C52 H53 Cl N5 Re
• Calculated formula: C52 H53 Cl N5 Re
• SMILES: [Re](Cl)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C.c1ccc(cc1)C
• Title of publication: Spectroscopic and Computational Investigations of the Temperature-Dependent Emission Behavior of [Re(CNx)5Cl] and [Re(CNx)6]+Complexes
• Authors of publication: Villegas, John M.; Stoyanov, Stanislav R.; Reibenspies, Joseph H.; Rillema, D. Paul
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 3
• Pages of publication: 395
• a: 10.159 ± 0.004 Å
• b: 21.548 ± 0.004 Å
• c: 21.411 ± 0.004 Å
• α: 90°
• β: 92.286 ± 0.003°
• γ: 90°
• Cell volume: 4683 ± 2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0699
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No