Information card for entry 7230003

Structure parameters

• Formula: C42 H54 Cl2 N18 Ni O18
• Calculated formula: C42 H54 Cl2 N18 Ni O18
• SMILES: [Ni]123([n]4c5c6[n]1cccc6C16C(c5ccc4)(NC(=O)N1)NC(=O)N6)([n]1c4c5[n]2cccc5C25C(c4ccc1)(NC(=O)N2)NC(=O)N5)[n]1c2c4[n]3cccc4C34C(c2ccc1)(NC(=O)N3)NC(=O)N4.[Cl-].[Cl-].O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Water mediated proton conductance in a hydrogen-bonded Ni(ii)-bipyridine-glycoluril chloride self-assembled framework
• Authors of publication: Tayade, Sakharam B.; Bhat, Satish S.; Illathvalappil, Rajith; Dhavale, Vishal M.; Kawade, Vitthal A.; Kumbhar, Avinash S.; Kurungot, Sreekumar; Näther, Christian
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 8
• Pages of publication: 1094
• a: 20.9377 ± 0.0011 Å
• b: 12.3747 ± 0.0006 Å
• c: 40.8557 ± 0.0019 Å
• α: 90°
• β: 100.209 ± 0.006°
• γ: 90°
• Cell volume: 10418 ± 0.9 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• 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: 0.0571
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No