Information card for entry 1560717

Structure parameters

• Formula: C17.5 H29 N9 Ni O0.5 S2
• Calculated formula: C17.5 H29 N9 Ni O0.5 S2
• SMILES: c1c[nH]c2C[NH]3CCC[N]4(CCC[NH]5Cc6[n](cc[nH]6)[Ni]345([n]12)N=C=S)C.CO.C(#N)[S-]
• Title of publication: Chemical tuning of spin clock transitions in molecular monomers based on nuclear spin-free Ni(ii)
• Authors of publication: Rubín-Osanz, Marcos; Lambert, François; Shao, Feng; Rivière, Eric; Guillot, Régis; Suaud, Nicolas; Guihéry, Nathalie; Zueco, David; Barra, Anne-Laure; Mallah, Talal; Luis, Fernando
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 14
• Pages of publication: 5123 - 5133
• a: 14.8018 ± 0.0004 Å
• b: 16.4349 ± 0.0004 Å
• c: 19.1348 ± 0.0005 Å
• α: 90°
• β: 102.494 ± 0.001°
• γ: 90°
• Cell volume: 4544.6 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No