Information card for entry 7036751

Structure parameters

• Formula: C20 H12 Co N10 O4
• Calculated formula: C20 H12 Co N10 O4
• SMILES: c1cncc2C(=O)N3[Co]45([n]12)([n]1ccncc1C3=O)[n]1ccncc1C(=O)N5C(=O)c1cncc[n]41
• Title of publication: Pressure induced separation of phase-transition-triggered-abrupt vs. gradual components of spin crossover.
• Authors of publication: Miller, Reece G.; Narayanaswamy, Suresh; Clark, Simon M.; Dera, Przemslaw; Jameson, Geoffrey B.; Tallon, Jeffery L.; Brooker, Sally
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 48
• Pages of publication: 20843 - 20849
• a: 8.792 ± 0.002 Å
• b: 8.792 Å
• c: 27.916 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2157.9 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.4133 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No