Information card for entry 7023027

Structure parameters

• Formula: C146 H214 Bi14 O60 P12
• Calculated formula: C146 H214 Bi14 O60 P12
• SMILES: [Bi]12345[O]6P7(=[O][Bi]89%10[O]=P%11([O]%12[Bi]%13%14%15%16[O]%17P%18(=[O][Bi]%19%20%21OP%22(=[O][Bi]%23%24([O]=P%25([O]%26[Bi]%27%28([O]%22[Bi]%226([O]([Bi]([O]%13P(O%19)(Oc6c(cccc6C(C)C)C(C)C)=O)(O%11)(O7)[O]%14%22)P(O%20)(=O)Oc6c(cccc6C(C)C)C(C)C)([O]2%27)[O]%15%21)([O]1[Bi]126%26[O]5P(O9)(=[O][Bi]579OP([O]%11[Bi]%13%14%12([O]4%10)[O]%16[Bi]4%17([O]%10P(O%23)(=[O][Bi]%12([O](P(O7)(=O)Oc7c(cccc7C(C)C)C(C)C)[Bi]%11%10([O]%134)([O]2%12)[O]69)([O]1P(O5)(Oc1c(cccc1C(C)C)C(C)C)=O)O%25)Oc1c(C(C)C)cccc1C(C)C)([O]%14C)[O]%24%28)(=[O]8)Oc1c(C(C)C)cccc1C(C)C)Oc1c(C(C)C)cccc1C(C)C)[O]3C)Oc1c(C(C)C)cccc1C(C)C)O%18)Oc1c(C(C)C)cccc1C(C)C)Oc1c(C(C)C)cccc1C(C)C)Oc1c(C(C)C)cccc1C(C)C)Oc1c(C(C)C)cccc1C(C)C
• Title of publication: Lipophilic bismuth phosphates: a molecular tetradecanuclear cage and a 1D-coordination polymer. Synthesis, structure and conversion to BiPO4.
• Authors of publication: Chandrasekhar, Vadapalli; Metre, Ramesh K.; Suriya Narayanan, Ramakirushnan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 24
• Pages of publication: 8709 - 8716
• a: 17.775 ± 0.005 Å
• b: 18.252 ± 0.005 Å
• c: 19.813 ± 0.005 Å
• α: 113.34 ± 0.005°
• β: 97.276 ± 0.005°
• γ: 107.712 ± 0.005°
• Cell volume: 5393 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.118
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1778
• Weighted residual factors for all reflections included in the refinement: 0.1996
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No