Information card for entry 7228263

Structure parameters

• Formula: C12 H10 N4 O
• Calculated formula: C12 H10 N4 O
• SMILES: N(/N=C\c1ncccc1)C(=O)c1ccncc1
• Title of publication: Polar protic solvent-trapping polymorphism of the HgII-hydrazone coordination polymer: experimental and theoretical findings
• Authors of publication: Mahmoudi, Ghodrat; Khandar, AliAkbar; White, Jonathan; Mitoraj, Mariusz Paweł; Sekhar Jena, Himanshu; Van Der Voort, Pascal; Qureshi, Naseem; Kirillov, Alexander; Robeyns, Koen; Safin, Damir
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 7.6439 ± 0.0007 Å
• b: 11.271 ± 0.002 Å
• c: 13.576 ± 0.003 Å
• α: 67.807 ± 0.018°
• β: 79.669 ± 0.011°
• γ: 81.247 ± 0.011°
• Cell volume: 1060.8 ± 0.3 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No