Information card for entry 2102216

Structure parameters

• Formula: C20 Cl2 Fe N12 O8
• Calculated formula: C20 H16 Cl2 Fe N12 O8
• SMILES: c1ccn2c3cncc4[n]3[Fe]35([n]12)([n]1n4ccc1)[n]1n(ccc1)c1[n]3c(n2[n]5ccc2)cnc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: An X-ray powder diffraction study of the spin-crossover transition and structure of bis(2,6-dipyrazol-1-ylpyrazine)iron(II) perchlorate
• Authors of publication: Money, Victoria A.; Radosavljevic Evans, Ivana; Elhaïk, Jerome; Halcrow, Malcolm A.; Howard, Judith A. K.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: 41 - 45
• a: 8.4484 ± 0.0008 Å
• b: 8.4322 ± 0.0008 Å
• c: 19.404 ± 0.002 Å
• α: 90°
• β: 90.539 ± 0.007°
• γ: 90°
• Cell volume: 1382.3 ± 0.2 ų
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Goodness-of-fit parameter for all reflections: 3.58
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No