Information card for entry 4308359

Structure parameters

• Common name: 04216
• Formula: C36 H30 Fe N2 O2
• Calculated formula: C36 H30 Fe N2 O2
• SMILES: [Fe]12345678([c]9%10cccc[c]4%10[c]3([c]2([c]19C)C)C)[c]12cccc[c]82[c]7([c]6([c]51C)C)C.O=C1C(=C(C(=O)c2ccccc12)C#N)C#N
• Title of publication: Bis(1,2,3-trimethylindenyl)iron(III) 2,3-Dicyanonaphtho-1,4-quinonide, a Non-Metallocene, Charge-Transfer Salt Metamagnet with Complementary Donor‒Acceptor Geometries
• Authors of publication: Crisp, Jeffrey A.; Meredith, M. Brett; Hanusa, Timothy P.; Wang, Guangbin; Brennessel, William W.; Yee, Gordon T.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Journal issue: 2
• Pages of publication: 172 - 174
• a: 17.02 ± 0.001 Å
• b: 15.989 ± 0.001 Å
• c: 20.364 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5541.7 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1472
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No