Information card for entry 7203069

Structure parameters

• Formula: C54 H46 Fe N O13 S32
• Calculated formula: C54 H46 Fe N O13 S32
• 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: 9.5456 ± 0.0006 Å
• b: 11.1348 ± 0.0007 Å
• c: 37.703 ± 0.002 Å
• α: 82.05 ± 0.002°
• β: 86.294 ± 0.002°
• γ: 66.254 ± 0.002°
• Cell volume: 3632.7 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.6814 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No