Information card for entry 8100454

Structure parameters

• Formula: C16 H18 Fe N6 O3 S2
• Calculated formula: C16 H18 Fe N6 O3 S2
• SMILES: [Fe]1234([S]=C(N[N]1=Cc1c(O3)cccc1)N)[S]=C(N[N]2=Cc1c(O4)cccc1)N.O
• Title of publication: Crystal structure of [bis(2-hydroxybenzylidenethiosemicarbazone)iron(II)] hydrate, Fe(C~16~H~16~N~6~O~2~S~2~) · H~2~O
• Authors of publication: Wu, Wen-shi; Feng, Yun-Long
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2003
• Journal volume: 218
• Journal issue: 4
• Pages of publication: 529 - 530
• a: 8.9754 ± 0.0005 Å
• b: 18.2294 ± 0.0011 Å
• c: 11.5546 ± 0.0007 Å
• α: 90°
• β: 93.006 ± 0.002°
• γ: 90°
• Cell volume: 1887.92 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No