Information card for entry 4301738

Structure parameters

• Formula: C53 H64.5 Fe N5.5 O5.5
• Calculated formula: C53 H54.5 Fe N5.5 O5.5
• SMILES: [Fe]1234(Oc5c(cc(cc5C[N]3(Cc3c(O2)c(C(C)(C)C)cc(c3)C(C)(C)C)CC(=O)O1)C(C)(C)C)C(C)(C)C)[n]1c2c(c3nc5c(nc3c3c2[n]4ccc3)cccc5)ccc1.OCC.OC.C(#N)C
• Title of publication: An Iron Complex of Dipyridophenazine as a Potent Photocytotoxic Agent in Visible Light
• Authors of publication: Sounik Saha; Ritankar Majumdar; Mithun Roy; Rajan R. Dighe; Akhil R. Chakravarty
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 2652 - 2663
• a: 14.887 ± 0.003 Å
• b: 15.12 ± 0.003 Å
• c: 25.123 ± 0.005 Å
• α: 74.456 ± 0.004°
• β: 75.996 ± 0.004°
• γ: 65.834 ± 0.004°
• Cell volume: 4914.1 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1516
• Residual factor for significantly intense reflections: 0.0955
• Weighted residual factors for significantly intense reflections: 0.2377
• Weighted residual factors for all reflections included in the refinement: 0.2758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No