Information card for entry 7203642

Structure parameters

• Formula: C25 H30 Cu N4 O10
• Calculated formula: C25 H30 Cu N4 O10
• SMILES: [Cu]123([n]4cccc5ccc6ccc[n]1c6c45)([n]1cccc4ccc5ccc[n]2c5c14)OC(O3)=O.O.O.O.O.O.O.O
• Title of publication: A molecular ?back-flip?: the structural consequences of the crystal-to-crystal phase transition between [(phen)2CuCO3]?11H2O and [(phen)2CuCO3]?7H2O
• Authors of publication: Doyle, Robert P.; Nieuwenhuyzen, Mark; Kruger, Paul E.
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 904
• a: 9.8564 ± 0.0006 Å
• b: 26.1503 ± 0.0012 Å
• c: 10.4712 ± 0.0007 Å
• α: 90°
• β: 105.948 ± 0.005°
• γ: 90°
• Cell volume: 2595.1 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.1834
• Residual factor for significantly intense reflections: 0.0913
• Weighted residual factors for significantly intense reflections: 0.2187
• Weighted residual factors for all reflections included in the refinement: 0.3136
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No