Information card for entry 4334998

Structure parameters

• Formula: C62 H47 N7 O3 P2 Re
• Calculated formula: C62 H47 N7 O3 P2 Re
• SMILES: [Re](#N)([n]1ccc(cc1)c1ccncc1)(C#N)(C#N)(C#N)C#N.[P+](c1ccccc1)(c1ccccc1)(c1c[c]ccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O.O.O
• Title of publication: Excited-State Characteristics of Tetracyanidonitridorhenium(V) and -technetium(V) Complexes with N-Heteroaromatic Ligands
• Authors of publication: Hayato Ikeda; Akitaka Ito; Eri Sakuda; Noboru Kitamura; Tsutomu Takayama; Tsutomu Sekine; Atsushi Shinohara; Takashi Yoshimura
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 6319 - 6327
• a: 14.0874 ± 0.0003 Å
• b: 22.19 ± 0.0007 Å
• c: 18.1072 ± 0.0005 Å
• α: 90°
• β: 105.886 ± 0.0007°
• γ: 90°
• Cell volume: 5444.1 ± 0.3 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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 significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No