Information card for entry 7225830

Structure parameters

• Formula: C25 H17 N5 Ni O3
• Calculated formula: C25 H17 N5 Ni O3
• SMILES: [Ni]123[n]4c(C(=O)N2c2c5c(ccc2)ccc[n]35)cccc4C(=O)N1c1c2c(ccc1)cccn2.O
• Title of publication: Proton reduction by a nickel complex with an internal quinoline moiety for proton relay.
• Authors of publication: Majee, Karunamay; Patel, Jully; Rai, Surabhi; Das, Babulal; Panda, Binata; Padhi, Sumanta Kumar
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 31
• Pages of publication: 21640 - 21650
• a: 11.5545 ± 0.0005 Å
• b: 19.8056 ± 0.0009 Å
• c: 9.1539 ± 0.0004 Å
• α: 90°
• β: 94.097 ± 0.003°
• γ: 90°
• Cell volume: 2089.46 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1267
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1753
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No