Information card for entry 7203084

Structure parameters

• Formula: C48 H32 Fe2 N15 S6
• Calculated formula: C48 H32 Fe2 N15 S6
• Title of publication: The conjugate acid of bis{4′-(4-pyridyl)-2,2′:6′,2″-terpyridine}iron(ii) as a self-complementary hydrogen-bonded building block
• Authors of publication: Beves, Jonathon E.; Constable, Edwin C.; Housecroft, Catherine E.; Kepert, Cameron J.; Neuburger, Markus; Price, David J.; Schaffner, Silvia
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 1073
• a: 13.3057 ± 0.0001 Å
• b: 20.3495 ± 0.0002 Å
• c: 18.4014 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4982.44 ± 0.08 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0414
• Weighted residual factors for all reflections included in the refinement: 0.0414
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No