Information card for entry 7055387

Structure parameters

• Formula: C26 H23 N6 O7 Re
• Calculated formula: C26 H23 N6 O7 Re
• SMILES: [Re]1(C#[O])(C#[O])(C#[O])(=C2N(C=CN2c2[n]1cccc2)c1c(cc(cc1C)C)C)n1nc(c(n1)C(=O)OC)C(=O)OC
• Title of publication: Photophysical and photochemical studies of tricarbonyl rhenium(i) N-heterocyclic carbene complexes containing azide and triazolate ligands
• Authors of publication: Simpson, Peter V.; Skelton, Brian W.; Raiteri, Paolo; Massi, Massimiliano
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 5797
• a: 11.3508 ± 0.0002 Å
• b: 14.0357 ± 0.0002 Å
• c: 16.9573 ± 0.0002 Å
• α: 90°
• β: 105.98 ± 0.002°
• γ: 90°
• Cell volume: 2597.18 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No