Information card for entry 7114880

Structure parameters

• Formula: C119 H54 N6 Zn
• Calculated formula: C119 H54 N6 Zn
• SMILES: [Zn]123([n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1)[n]1ccc(cc1)[C@@H]1N(CC23c4c5c6c7C12c1c2c8c3c3c4c4c9c5c5c6c6c%10c%11c5c5c9c9c4c4c3c3c8c8c2c2c%12c%13c8c8c%14c%13c%13c%15c(c%16c%13c%13c%14c(c4c38)c9c%13c5c%11%16)c%10c3c6c7c1c2c3c%12%15)C.CCCCCCC
• Title of publication: Structural studies of a non-covalently linked porphyrin‒fullerene dyad
• Authors of publication: D’Souza, Francis; Deviprasad, Gollapalli R.; Zandler, Melvin E.; Rath, Nigam P.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 3
• Pages of publication: 267
• a: 13.2914 ± 0.0005 Å
• b: 19.1411 ± 0.0007 Å
• c: 29.532 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7513.3 ± 0.5 ų
• Cell temperature: 218 ± 2 K
• Ambient diffraction temperature: 218 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1709
• Residual factor for significantly intense reflections: 0.0923
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No