Information card for entry 7101801

Structure parameters

• Formula: C36 H60 N8 O12 P4 Zn4
• Calculated formula: C36 H60 N8 O12 P4 Zn4
• SMILES: C(C)(C)(C)P12=[O][Zn]3([n]4c(cccc4)N)OP4(C(C)(C)C)=[O][Zn](O1)([n]1c(cccc1)N)OP1(C(C)(C)C)=[O][Zn](O2)([n]2c(cccc2)N)OP(C(C)(C)C)(=[O][Zn](O4)([n]2c(cccc2)N)O1)O3
• Title of publication: Seeking tetrameric transition metal phosphonate with a D4R core and organising it into a 3-D supramolecular assembly.
• Authors of publication: Murugavel, Ramaswamy; Shanmugan, Swaminathan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 12
• Pages of publication: 1257 - 1259
• a: 20.1904 ± 0.0002 Å
• b: 20.1904 ± 0.0002 Å
• c: 12.8455 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5236.5 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No