Information card for entry 7245219

Structure parameters

• Formula: C27 H20 Cu2 N3 P
• Calculated formula: C27 H20 Cu2 N3 P
• Title of publication: Zero area thermal expansion of honeycomb layers via double distortion relaxation in (PPh4)[Cu2(CN)3]
• Authors of publication: Iwai, Yudai; Nakaya, Manabu; Ohtsu, Hiroyoshi; Le Ouay, Benjamin; Ohtani, Ryo; Ohba, Masaaki
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 14.3364 ± 0.0017 Å
• b: 19.171 ± 0.002 Å
• c: 8.9148 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2450.2 ± 0.5 ų
• Cell temperature: 400 K
• Ambient diffraction temperature: 410 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No