Information card for entry 7000500

Structure parameters

• Common name: Compound 9
• Formula: C148 H188 Cr2 N8 Na2 O14
• Calculated formula: C148 H188 Cr2 N8 Na2 O14
• SMILES: c12c3cc(C(C)(C)C)cc1Cc1c4[OH][Cr]567(O2)Oc2c8Cc9c%10[OH][Cr]%11(Oc%12c(cc(cc%12Cc%10cc(c9)C(C)(C)C)C(C)(C)C)Cc9c([OH]%10)c(cc(c9)C(C)(C)C)Cc9c(O)c(cc(c9)C(C)(C)C)Cc9c(O5)c(Cc2cc(c8)C(C)(C)C)cc(c9)C(C)(C)C)(Oc2c(cc(C(C)(C)C)cc2Cc4cc(c1)C(C)(C)C)Cc1cc(C(C)(C)C)cc(c1O%11)Cc1c([OH]2)c(cc(c1)C(C)(C)C)Cc1c(O)c(cc(c1)C(C)(C)C)C3)([OH]6[Na]%10([N]#CC)[N]#CC)[OH]7[Na]2([N]#CC)[N]#CC.N#CC.N#CC.N#CC.N#CC
• Title of publication: New structural motifs in chromium(iii) calix[4 and 6]arene chemistry
• Authors of publication: Redshaw, Carl; Homden, Damien; Hughes, David L.; Wright, Joseph A.; Elsegood, Mark R. J.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 7
• Pages of publication: 1231 - 1242
• a: 15.8211 ± 0.0011 Å
• b: 18.3704 ± 0.0013 Å
• c: 24.2099 ± 0.0017 Å
• α: 90°
• β: 103.103 ± 0.001°
• γ: 90°
• Cell volume: 6853.2 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No