Information card for entry 2234465

Structure parameters

• Chemical name: <i>cis</i>-(Nitrato-κ^2^<i>O</i>,<i>O</i>')(2,5,5,7,9,12,12,14-octamethyl- 1,4,8,11-tetraazacyclotetradecane- κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')cadmium nitrate hemihydrate
• Formula: C18 H41 Cd N6 O6.5
• Calculated formula: C18 H41 Cd N6 O6.5
• SMILES: [Cd]1234([O]=N(O1)=O)[NH]1C[C@@H]([NH]2[C@@H](C)CC([NH]3C[C@H]([NH]4[C@H](C)CC1(C)C)C)(C)C)C.[Cd]1234([O]=N(O1)=O)[NH]1C[C@H]([NH]2[C@H](C)CC([NH]3C[C@@H]([NH]4[C@@H](C)CC1(C)C)C)(C)C)C.O=N(=O)[O-].O=N(=O)[O-].O
• Title of publication: <i>cis</i>-(Nitrato-κ^2^<i>O</i>,<i>O</i>')(2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')cadmium nitrate hemihydrate
• Authors of publication: Roy, Tapashi G.; Hazari, Saroj K. S.; Nath, Babul Chandra; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: m494 - m495
• a: 18.4312 ± 0.0004 Å
• b: 11.3595 ± 0.0002 Å
• c: 25.1662 ± 0.0006 Å
• α: 90°
• β: 111.782 ± 0.003°
• γ: 90°
• Cell volume: 4892.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes