Information card for entry 7213296

Structure parameters

• Chemical name: Cephradine/2,2'-bipyridyl complex
• Formula: C42 H60 N8 O15 S2
• Calculated formula: C42 H46 N8 O15 S2
• SMILES: C1C(=C(C(=O)[O-])N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C2=CCC=CC2)[NH3+])S1)C.c1(ccccn1)c1ccccn1.O.O.O.O.C1C(=C(C(=O)[O-])N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C2=CCC=CC2)[NH3+])S1)C.O.O.O
• Title of publication: Induced fit phenomena in clathrate structures of cephalosporins
• Authors of publication: Kemperman, Gerardus J.; de Gelder, Rene; Dommerholt, Frederik J.; Raemakers-Franken, Petronella C.; Klunder, Antonius J. H.; Zwanenburg, Binne
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 7
• Pages of publication: 1425
• a: 23.0227 ± 0.0008 Å
• b: 7.1467 ± 0.0004 Å
• c: 14.5544 ± 0.0004 Å
• α: 90°
• β: 104.644 ± 0.003°
• γ: 90°
• Cell volume: 2316.94 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.1036
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections: 1.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No