Information card for entry 7124812

Structure parameters

• Formula: C96 H209 N16 Na17 O8 P16 S17
• Calculated formula: C96 H209 N16 Na17 O8 P16 S17
• SMILES: [Na]1234[S]5678[Na]9%10%11%12[SH]%13%14%15[Na]%16%17%18[S]%19%201%10[Na]1%105([S]9([Na]([O]5CCCC5)([O]5CCCC5)[S]59%21%12[Na]%12%22%20[S]%20%23%24%18[Na]%18%25%26[S]%27%28%29([Na]%30%31%32%14[S]%14%33%34%35[Na]%36%37([S]%38%394%16[Na]47%13%14[S]7([Na]8([O]8CCCC8)[O]8CCCC8)[Na]8%33%38([S]%36P%13[N]8(P%39[N]%37%13C(C)(C)C)C(C)(C)C)[N]8(P7[N]4(P%348)C(C)(C)C)C(C)(C)C)[S]4%17%18%31[Na]78%27([S]%30([Na]%35([O]%13CCCC%13)[O]%13CCCC%13)P%13[N]7(P%28[N]%32%13C(C)(C)C)C(C)(C)C)[S]%25P7[N]8(P4[N]%267C(C)(C)C)C(C)(C)C)[Na]4%155%20[S]5([Na]%29([O]7CCCC7)[O]7CCCC7)[Na]79%23([S]%12P8[N]7(P%24[N]%228C(C)(C)C)C(C)(C)C)[N]7(P5[N]4(P%217)C(C)(C)C)C(C)(C)C)P4[N]1(P6[N]%114C(C)(C)C)C(C)(C)C)[S]2P1[N]%10(P%19[N]31C(C)(C)C)C(C)(C)C
• Title of publication: A versatile hard-soft N/S-ligand for metal coordination and cluster formation.
• Authors of publication: Benson, Callum G. M.; Plajer, Alex J.; García-Rodríguez, Raúl; Bond, Andrew D.; Singh, Sanjay; Gade, Lutz H.; Wright, Dominic S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 62
• Pages of publication: 9683 - 9686
• a: 23.7918 ± 0.0002 Å
• b: 23.7918 ± 0.0002 Å
• c: 37.5449 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21252.3 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 103
• Hermann-Mauguin space group symbol: P 4 c c
• Hall space group symbol: P 4 -2c
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1916
• Weighted residual factors for all reflections included in the refinement: 0.2156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No