Information card for entry 7203083

Structure parameters

• Formula: C46 H33 Fe2 N14 O2 S6
• Calculated formula: C46 H33 Fe2 N14 O2 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: 13.1562 ± 0.0001 Å
• b: 20.3741 ± 0.0002 Å
• c: 18.8557 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5054.19 ± 0.08 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• 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: 0.0445
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for all reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0319
• Weighted residual factors for all reflections included in the refinement: 0.0319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0827
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No