Information card for entry 7002454

Structure parameters

• Formula: C19 H25 Br O
• Calculated formula: C19 H25 Br O
• SMILES: Brc1c(OC)c(C(C)(C)C)cc2cc(C(C)(C)C)ccc12
• Title of publication: Synthesis and structures of complexes with axially chiral isoquinolinyl-naphtholate ligands
• Authors of publication: Howard, Ruth H.; Alonso-Moreno, Carlos; Broomfield, Lewis M.; Hughes, David L.; Wright, Joseph A.; Bochmann, Manfred
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 40
• Pages of publication: 8667 - 8682
• a: 6.0253 ± 0.0005 Å
• b: 19.8448 ± 0.0015 Å
• c: 15.0745 ± 0.0007 Å
• α: 90°
• β: 88.889 ± 0.005°
• γ: 90°
• Cell volume: 1802.1 ± 0.2 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No