Information card for entry 2311663

Structure parameters

• Formula: C5 H4 Fe N6 Na2 O3
• Calculated formula: C5 H4 Fe N6 Na2 O3
• SMILES: O=N[Fe](C#N)(C#N)(C#N)(C#N)C#N.[Na+].O.[Na+].O
• Title of publication: XPAD X-ray hybrid pixel detector for charge density quality diffracted intensities on laboratory equipment.
• Authors of publication: Wenger, Emmanuel; Dahaoui, Slimane; Alle, Paul; Parois, Pascal; Palin, Cyril; Lecomte, Claude; Schaniel, Dominik
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2014
• Journal volume: 70
• Journal issue: Pt 5
• Pages of publication: 783 - 791
• a: 6.14102 ± 0.00007 Å
• b: 11.8451 ± 0.00016 Å
• c: 15.5509 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1131.19 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 58
• Hermann-Mauguin space group symbol: P n n m
• Hall space group symbol: -P 2 2n
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.0624
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No