Information card for entry 4323630

Structure parameters

• Formula: C68 H66 Cl2 Fe N10 Na O8
• Calculated formula: C68 H66 Cl2 Fe N10 Na O8
• SMILES: Clc1ccccc1.[Fe]123([n]4c5=C(c6ccccc6)c6n3c(cc6)C(=c3[n]1c(cc3)C(=c1n2c(=C(c2ccccc2)c4cc5)cc1)c1ccccc1)c1ccccc1)(N=N#N)N=N#N.[Na]12345([OH2])([OH2])[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.Clc1ccccc1
• Title of publication: Characterization of the Bis(azido)(meso-tetraphenylporphinato)ferrate(III) Anion. An Unusual Spin-Equilibrium System
• Authors of publication: Mary K. Ellison; Habib Nasri; Y.-M. Xia; Jean-Claude Marchon; Charles E. Schulz; Peter G. Debrunner; W. Robert Scheidt
• Journal of publication: Inorganic Chemistry
• Year of publication: 1997
• Journal volume: 36
• Pages of publication: 4804 - 4811
• a: 11.417 ± 0.002 Å
• b: 12.371 ± 0.004 Å
• c: 12.628 ± 0.002 Å
• α: 64.3 ± 0.02°
• β: 77.18 ± 0.03°
• γ: 77.67 ± 0.02°
• Cell volume: 1553 ± 0.7 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for all reflections: 0.1082
• Weighted residual factors for significantly intense reflections: 0.1021
• Goodness-of-fit parameter for all reflections: 1.111
• Goodness-of-fit parameter for significantly intense reflections: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No