Information card for entry 7202615

Structure parameters

• Formula: C36 H30 Br2 N2 O2 Zn
• Calculated formula: C36 H30 Br2 N2 O2 Zn
• SMILES: C(c1cc[n](cc1)[Zn]([n]1ccc(C(c2ccccc2)(O)c2ccccc2)cc1)(Br)Br)(c1ccccc1)(O)c1ccccc1
• Title of publication: Unusual hydrogen bonded (OH)4 tetrahedral nests organize zinc(ii) coordination complexes in a non covalent diamondoid network
• Authors of publication: Bacchi, Alessia; Bosetti, Elsa; Carcelli, Mauro
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 313
• a: 15.94 ± 0.001 Å
• b: 15.94 ± 0.001 Å
• c: 12.604 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3202 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0237
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections included in the refinement: 0.0415
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No