Information card for entry 7003870

Structure parameters

• Formula: C41 H46 Mo N2 Ni2 O4
• Calculated formula: C41 H46 Mo N2 Ni2 O4
• SMILES: C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Ni]12345C(=O)[Mo]6789%10%114([cH]4[cH]9[cH]8[cH]7[cH]64)[C]1([Ni]14675%11([cH]5[cH]1[cH]4[cH]6[cH]75)([C]2%10=O)C3=O)=O
• Title of publication: Unsaturated dinickel‒molybdenum clusters with N-heterocyclic carbene ligands
• Authors of publication: Milosevic, Sandra; Brenner, Eric; Ritleng, Vincent; Chetcuti, Michael J.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 15
• Pages of publication: 1973 - 1975
• a: 11.9951 ± 0.0007 Å
• b: 17.6958 ± 0.0008 Å
• c: 20.1788 ± 0.001 Å
• α: 90°
• β: 116.754 ± 0.003°
• γ: 90°
• Cell volume: 3824.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1216
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No