Information card for entry 4334904

Structure parameters

• Formula: C102 H100 Er6 N54 O2 Se2
• Calculated formula: C102 H100 Er6 N54 O2 Se2
• SMILES: c1(ccccc1)[Se]1[Er]2345([N](=N#N)[Er]6789([N](=N#N)[Er]%10%11%12([N](=N#N)[Er]%13%14([N](=N#N)[Er]%15([N]%10=N#N)([O]37[Er]1([N]2=N#N)([N]6=N#N)(N=N#[N]%14)([N]%15=N#N)([n]1ccccc1)[n]1ccccc1)([O]8%11%13)([N]5=N#N)[n]1ccccc1)([N]9=N#N)([n]1ccccc1)([n]1ccccc1)[Se]%12c1ccccc1)(N=N#[N]4)([n]1ccccc1)[n]1ccccc1)[n]1ccccc1)([n]1ccccc1)[n]1ccccc1.c1ccccn1.c1ccccn1.c1ccccn1.n1ccccc1.c1ccccn1.c1ccccn1.c1ccccn1.c1ccccn1
• Title of publication: Lanthanide Clusters with Azide Capping Ligands
• Authors of publication: Brian F. Moore; Thomas J. Emge; John G. Brennan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 6021 - 6027
• a: 14.3072 ± 0.0012 Å
• b: 15.5856 ± 0.0013 Å
• c: 16.38 ± 0.002 Å
• α: 115.349 ± 0.002°
• β: 103.765 ± 0.002°
• γ: 104.963 ± 0.002°
• Cell volume: 2923.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No