Information card for entry 7130703

Structure parameters

• Formula: C86 H92 N28 O27 Pd4
• Calculated formula: C86 H92 N28 O27 Pd4
• SMILES: [Pd]12([n]3cccc(c3)c3nc4c5c[n]([Pd]6([n]7cc(ccc7)c7nc(c8ccc[n]1c8)cc(c7)c1cc(ccc1)c1cc7nc(c8c[n]([Pd]9([n]%10cc(ccc%10)c%10nc(c%11ccc[n]([Pd]%12([n]%13cccc7c%13)[NH2]CC[NH2]%12)c%11)cc(c7cc(c(c3)c4)ccc7)c%10)[NH2]CC[NH2]9)ccc8)c1)[NH2]CC[NH2]6)ccc5)[NH2]CC[NH2]2.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].O=C(C)C.O=C(C)C.O
• Title of publication: Fluorescence enhancement via structural rigidification inside a self-assembled Pd4 molecular vessel
• Authors of publication: Ahmed, Shakil; Howlader, Prodip; Bhattacharyya, Soumalya; Mondal, Surajit; Zangrando, Ennio; Mukherjee, Partha Sarathi
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 16.423 ± 0.003 Å
• b: 18.511 ± 0.004 Å
• c: 22.079 ± 0.004 Å
• α: 83.12 ± 0.03°
• β: 71.77 ± 0.03°
• γ: 65.34 ± 0.03°
• Cell volume: 5793 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No