Information card for entry 7126861

Structure parameters

• Formula: C5 H2 Cu N3 O
• Calculated formula: C5 H2 Cu N3 O
• Title of publication: Rational design of an unusual 2D-MOF based on Cu(i) and 4-hydroxypyrimidine-5-carbonitrile as linker with conductive capabilities: a theoretical approach based on high-pressure XRD.
• Authors of publication: García-Valdivia, Antonio A; Romero, Francisco J.; Cepeda, Javier; Morales, Diego P.; Casati, Nicola; Mota, Antonio J.; Zotti, Linda A.; Palacios, Juan J.; Choquesillo-Lazarte, Duane; F Salmerón, José; Rivadeneyra, Almudena; Rodríguez-Diéguez, Antonio
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 66
• Pages of publication: 9473 - 9476
• a: 7.9478 ± 0.0016 Å
• b: 10.61 ± 0.02 Å
• c: 5.5058 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 464.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Ambient diffracton pressure: 4200000 kPa
• Number of distinct elements: 5
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.49276 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No