Information card for entry 4506525

Structure parameters

• Formula: C33 H72 Br8 Cd N2
• Calculated formula: C33 H72 Br8 Cd N2
• SMILES: C(Br)(Br)(Br)Br.C(CCC)[N+](CCCC)(CCCC)CCCC.[Cd](Br)(Br)([Br-])[Br-].C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: Hybrid Network Formation via Halogen Bonding of the Neutral Bromo-Substituted Organic Molecules with Anionic Metal‒Bromide Complexes
• Authors of publication: Rosokha, Sergiy V.; Vinakos, Michael K.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 4149
• a: 10.8409 ± 0.0018 Å
• b: 10.8409 ± 0.0018 Å
• c: 20.596 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2420.5 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No