Information card for entry 7224460

Structure parameters

• Chemical name: AM30
• Formula: C107.5 H109 Cu F12 N8 O10.5 P2
• Calculated formula: C107.5 H109 Cu F12 N8 O10.5 P2
• SMILES: [Cu]1234([n]5c(cccc5)c5[n]1c(cc(c5)c1ccc(cc1)C#Cc1ccc(cc1)c1ccc(OC(=O)C5=CC([N](=O)C5(C)C)(C)C)cc1)c1[n]2cccc1)[n]1c(cccc1)c1[n]3c(cc(c1)c1ccc(cc1)C#Cc1ccc(cc1)c1ccc(OC(=O)C2=CC([N](=O)C2(C)C)(C)C)cc1)c1[n]4cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C(C)C.O=C(C)C.O=C(C)C.O=C(C)C.O=C(C)C.C1CCCCC1
• Title of publication: Single and double nitroxide labeled bis(terpyridine)-copper(ii): influence of orientation selectivity and multispin effects on PELDOR and RIDME.
• Authors of publication: Meyer, Andreas; Abdullin, Dinar; Schnakenburg, Gregor; Schiemann, Olav
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 13
• Pages of publication: 9262 - 9271
• a: 20.1608 ± 0.0008 Å
• b: 22.3481 ± 0.0008 Å
• c: 25.738 ± 0.001 Å
• α: 71.678 ± 0.003°
• β: 67.478 ± 0.003°
• γ: 86.691 ± 0.003°
• Cell volume: 10142.9 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1895
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 0.717
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No