Information card for entry 7037726

Structure parameters

• Chemical name: [[nPr2NH2][Cr7NiF8(O2C5H9)(O2CC5H4N)]]2[AgNO3]
• Formula: C177 H316 Ag Cr16 F16 N5 O68
• Calculated formula: C177 H316 Ag Cr16 F16 N5 O68
• SMILES: [Cr]12345[F][Cr]67([F][Cr]89([F][Cr]%10%11([F][Cr]%12%13([F][Cr]%14%15([F][Cr]%16%17([F][Cr]([F]1)([O]=C(O%16)C(C)(C)C)(OC(=[O]%17)C(C)(C)C)([O]=C(O4)C(C)(C)C)OC(=[O]5)c1cc[n](cc1)[Ag]([n]1ccc(C4=[O][Cr]5%16%17%18[F][Cr]%19%20([F][Cr]%21%22([F][Cr]%23%24([F][Cr]%25%26([F][Cr]%27%28([F][Cr]%29%30([F][Cr]([F]5)([O]=C(O%29)C(C)(C)C)(OC(=[O]%30)C(C)(C)C)([O]=C(O%18)C(C)(C)C)O4)(OC(=[O]%27)C(C)(C)C)[O]=C(O%28)C(C)(C)C)([O]=C(O%25)C(C)(C)C)OC(=[O]%26)C(C)(C)C)([O]=C(O%23)C(C)(C)C)OC(=[O]%24)C(C)(C)C)([O]=C(O%21)C(C)(C)C)OC(=[O]%22)C(C)(C)C)([O]=C(O%19)C(C)(C)C)OC(=[O]%20)C(C)(C)C)([O]=C(O%16)C(C)(C)C)OC(=[O]%17)C(C)(C)C)cc1)ON(=O)=O)([O]=C(O%14)C(C)(C)C)OC(=[O]%15)C(C)(C)C)([O]=C(O%12)C(C)(C)C)OC(=[O]%13)C(C)(C)C)([O]=C(O%10)C(C)(C)C)OC(=[O]%11)C(C)(C)C)([O]=C(O8)C(C)(C)C)OC(=[O]9)C(C)(C)C)([O]=C(O6)C(C)(C)C)OC(=[O]7)C(C)(C)C)([O]=C(O2)C(C)(C)C)OC(=[O]3)C(C)(C)C.CCC[NH2+]CCC.CCC[NH2+]CCC.CC(C)=O
• Title of publication: Synthesis and reactions of N-heterocycle functionalised variants of heterometallic {Cr7Ni} rings.
• Authors of publication: Whitehead, George F. S.; Ferrando-Soria, Jesús; Carthy, Laura; Pritchard, Robin G.; Teat, Simon J.; Timco, Grigore A.; Winpenny, Richard E. P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 4
• Pages of publication: 1638 - 1647
• a: 33.3454 ± 0.001 Å
• b: 16.4902 ± 0.0005 Å
• c: 49.2045 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 27056.2 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1206
• Residual factor for significantly intense reflections: 0.1062
• Weighted residual factors for significantly intense reflections: 0.2781
• Weighted residual factors for all reflections included in the refinement: 0.2891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No