Information card for entry 7210947

Structure parameters

• Formula: C11 H12 N2 O2
• Calculated formula: C11 H12 N2 O2
• SMILES: [C@H]1([C@H]2C[C@H]3[C@H](C#N)OC[C@H]3[C@H]2CO1)C#N
• Title of publication: Coordination polymers via self-assembly of silver(i) and cis-bis-nitrile-oxa-bowl derivatives
• Authors of publication: Niranjana, P.; Pati, Anita; Porwal, Suheel K.; Ramkumar, Venkatachalam; Gharpure, Santosh J.; Chand, Dillip Kumar
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 45
• Pages of publication: 9623
• a: 7.1344 ± 0.0002 Å
• b: 9.0828 ± 0.0003 Å
• c: 16.2936 ± 0.0006 Å
• α: 90°
• β: 102.446 ± 0.002°
• γ: 90°
• Cell volume: 1031.02 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No