Information card for entry 7203070

Structure parameters

• Formula: C54 H46 Fe N O13 S32
• Calculated formula: C54 H46 Fe N O13 S32
• SMILES: [Fe]123(OC(=O)C(=O)O1)(OC(=O)C(=O)O2)OC(=O)C(=O)O3.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.[NH4+].[C@@H](c1ccccc1)(C)O
• Title of publication: Metallic molecular crystals containing chiral or racemic guest molecules
• Authors of publication: Lee Martin; Peter Day; Hiroki Akutsu; Jun-ichi Yamada; Shin'ichi Nakatsuji; William Clegg; Ross W. Harrington; Peter N. Horton; Michael B. Hursthouse; Paul McMillan; Steven Firth
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 865
• a: 9.5293 ± 0.0004 Å
• b: 11.168 ± 0.0005 Å
• c: 37.6039 ± 0.0016 Å
• α: 81.788 ± 0.002°
• β: 86.147 ± 0.001°
• γ: 66.364 ± 0.001°
• Cell volume: 3628.4 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1094
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.1869
• Weighted residual factors for all reflections included in the refinement: 0.2113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No