Information card for entry 4515203

Structure parameters

• Formula: C192.63 H181.27 Ag29 Na3 O22.5 P3.29 S24
• Calculated formula: C192.81 H169.425 Ag29 Na3 O22.5 P3.295 S24
• SMILES: c12cc(ccc1)[S]1[Ag]3[S]45c6cc([S]7[Ag]8[S]92[Ag]2([P](c%10ccccc%10)(c%10ccccc%10)c%10ccccc%10)[S]%10%11c%12cc([S]8[Ag]8[S]%13%14c%15cc(ccc%15)[S]%15[Ag]%11[S]%11[Ag]%16[S]%17%18c%19cccc([S]%20[Ag]1[S]2([Ag]12%21[Ag]%22%23%24%25%26[Ag]%27%28%29%30%31[Ag]%32%33%34%35%36%37%38%391%22[Ag]19([Ag]42%23%32)[Ag]24%35[S]9%22c%23cc(ccc%23)[S]%23[Ag]%32[S]%35(c%40cc([S]8[Ag]7%22)ccc%40)[Ag]%13([P](c7ccccc7)(c7ccccc7)c7ccccc7)[S]7([Ag]%15[S]%16c8cccc([S]%13%29[Ag]%18([P](c%15ccccc%15)(c%15ccccc%15)c%15ccccc%15)[S]%15%26[Ag]%20[S]3c3cc([S]([Ag]%24%27%33[Ag]%30%374%35)([Ag]59[P](c4ccccc4)(c4ccccc4)c4ccccc4)[Ag]%23[S](c4cccc%15c4)[Ag]%13[S]%32c4cc7ccc4)ccc3)c8)[Ag]3%31%39[Ag]%17%21%25%28%34[Ag]%10%383[Ag]%14%3612)c1cc%11ccc1)c%19)ccc%12)ccc6.[OH2][Na]12345([O]6CC[O]4CC[O]2c2ccccc2[O]5CC[O]3CC[O]1c1ccccc61)[OH2].[OH2][Na]12345([O]6CC[O]4CC[O]2c2ccccc2[O]5CC[O]3CC[O]1c1ccccc61)[OH2].[O]12c3ccccc3[O]3CC[O]4CC[O]5c6ccccc6[O]6CC[O](CC1)[Na]23456([OH2])[OH2].CO
• Title of publication: Crystallization of a Supramolecular Coassembly of an Atomically Precise Nanoparticle with a Crown Ether
• Authors of publication: Chakraborty, Papri; Nag, Abhijit; Sugi, Korath Shivan; Ahuja, Tripti; Varghese, Babu; Pradeep, Thalappil
• Journal of publication: ACS Materials Letters
• Year of publication: 2019
• Pages of publication: 534
• a: 27.424 ± 0.005 Å
• b: 27.424 ± 0.005 Å
• c: 57.155 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 37226 ± 12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1834
• Residual factor for significantly intense reflections: 0.1136
• Weighted residual factors for significantly intense reflections: 0.3261
• Weighted residual factors for all reflections included in the refinement: 0.3989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.412
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No