Information card for entry 7000495

Structure parameters

• Common name: Chromium (calix(4)arene-H) acetonitrile adduct dimer
• Formula: C104 H137 Cr2 N2 O12.5
• Calculated formula: C104 H136 Cr2 N2 O12.5
• 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: 21.5322 ± 0.0009 Å
• b: 18.5174 ± 0.0006 Å
• c: 24.3085 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9692.3 ± 0.7 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No