Information card for entry 7224159

Structure parameters

• Formula: C68 H47 N7 O Zn
• Calculated formula: C68 H47 N7 O Zn
• SMILES: [Zn]123(n4c5=C(c6ccccc6)c6[n]1c(=C(c1ccccc1)c1n2c(cc1)C(=c1[n]3c(c(c1)c1ccc(cc1)c1cc(nc(c1)c1ncccc1)c1ncccc1)C(=c4cc5)c1ccccc1)c1ccccc1)cc6)[O]=C(C)C
• Title of publication: Improved light absorbance does not lead to better DSC performance: studies on a ruthenium porphyrin‒terpyridine conjugate
• Authors of publication: Lanzilotto, Angelo; Büldt, Laura A.; Schmidt, Hauke C.; Prescimone, Alessandro; Wenger, Oliver S.; Constable, Edwin C.; Housecroft, Catherine E.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 19
• Pages of publication: 15370
• a: 13.1741 ± 0.0013 Å
• b: 20.85 ± 0.003 Å
• c: 19.578 ± 0.002 Å
• α: 90°
• β: 102.558 ± 0.006°
• γ: 90°
• Cell volume: 5249 ± 1.1 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.1059
• Residual factor for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections: 0.2583
• Weighted residual factors for significantly intense reflections: 0.2457
• Weighted residual factors for all reflections included in the refinement: 0.2583
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No