Information card for entry 4342940

Structure parameters

• Formula: C70 H96 Br4 N8 O18 P4 Zn4
• Calculated formula: C70 H96 Br4 N8 O18 P4 Zn4
• SMILES: c1c[n](c(cc1)N)[Zn]12[O]=P3(O[Zn]4([n]5c(cccc5)N)[O]=P(O1)(Oc1c(cc(Br)cc1C(C)C)C(C)C)O[Zn]1([n]5c(cccc5)N)[O]=P(O4)(O[Zn]([n]4c(cccc4)N)(O3)[O]=P(O2)(O1)Oc1c(cc(Br)cc1C(C)C)C(C)C)Oc1c(cc(Br)cc1C(C)C)C(C)C)Oc1c(cc(Br)cc1C(C)C)C(C)C.OC.OC
• Title of publication: Is single-4-ring the most basic but elusive secondary building unit that transforms to larger structures in zinc phosphate chemistry?
• Authors of publication: Dar, Aijaz A.; Sharma, Sunil K.; Murugavel, Ramaswamy
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 10
• Pages of publication: 4882 - 4894
• a: 21.4282 ± 0.0007 Å
• b: 20.1985 ± 0.0007 Å
• c: 10.1981 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4413.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No