Information card for entry 4123133

Structure parameters

• Formula: C59 H58 Cl N2 O7 Re
• Calculated formula: C59 H58 Cl N2 O7 Re
• SMILES: [Re]1(Cl)(C#[O])(C#[O])(C#[O])[n]2c3c4ccc2c2ccc(cc2)OCCCCCCOc2cc(OCCCCCCOc5ccc(c6ccc(cc4)c3[n]16)cc5)ccc2.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Photophysics of Threaded sp-Carbon Chains: The Polyyne is a Sink for Singlet and Triplet Excitation.
• Authors of publication: Movsisyan, Levon D.; Peeks, Martin D.; Greetham, Gregory M.; Towrie, Michael; Thompson, Amber L.; Parker, Anthony W.; Anderson, Harry L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141218154756006
• a: 10.7979 ± 0.0003 Å
• b: 12.0306 ± 0.0004 Å
• c: 21.0272 ± 0.0007 Å
• α: 75.806 ± 0.003°
• β: 78.375 ± 0.002°
• γ: 72.389 ± 0.003°
• Cell volume: 2499.97 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for all reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9775
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No