Information card for entry 7110975

Structure parameters

• Formula: C16 H22 Fe N6 O S2
• Calculated formula: C16 H22 Fe N6 O S2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C(=N\NC(=S)N)\C)[cH]1[cH]5[cH]6[cH]7[c]81/C(=N/NC(=S)N)C.O
• Title of publication: A double-helix generated from a ferrocenyl-thiosemicarbazato metallo-synthon and its novel hydrogen-bonding cavities
• Authors of publication: Chen-jie, Fang; Chun-ying, Duan; Cheng, He; Qing-jin, Meng
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 13
• Pages of publication: 1187
• a: 29.0219 ± 0.0014 Å
• b: 8.797 ± 0.002 Å
• c: 18.447 ± 0.002 Å
• α: 90°
• β: 125.944 ± 0.012°
• γ: 90°
• Cell volume: 3812.9 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No