Information card for entry 7018270

Structure parameters

• Formula: C28 H31 Br2 Cd N5 O
• Calculated formula: C28 H31 Br2 Cd N5 O
• Title of publication: Supramolecular isomerism and solvatomorphism in a novel coordination compound.
• Authors of publication: du Plessis, Marike; Barbour, Leonard J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 14
• Pages of publication: 3895 - 3898
• a: 15.1378 ± 0.0011 Å
• b: 10.9825 ± 0.0008 Å
• c: 18.4356 ± 0.0013 Å
• α: 90°
• β: 112.655 ± 0.001°
• γ: 90°
• Cell volume: 2828.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0199
• Residual factor for significantly intense reflections: 0.0171
• Weighted residual factors for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections included in the refinement: 0.0419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No