Information card for entry 4316563

Structure parameters

• Formula: C54 H33 N4 O3 Re
• Calculated formula: C54 H33 N4 O3 Re
• SMILES: c12=C(c3ccc4C(=c5ccc6=C(c7ccc8c(c(cn1)c2c(n78)[Re](n56)(n34)(C#[O])(C#[O])C#[O])c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.c1ccccc1
• Title of publication: N-Heterocyclic Carbene Embedded in an N-Confused Porphyrin Framework
• Authors of publication: Motoki Toganoh; Takayoshi Hihara; Hiroyuki Furuta
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 8182 - 8184
• a: 14.572 ± 0.005 Å
• b: 27.174 ± 0.009 Å
• c: 20.16 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7983 ± 5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No