Information card for entry 7126703

Structure parameters

• Formula: C29 H27 Cl Fe2 N3 O2
• Calculated formula: C29 H27 Cl Fe2 N3 O2
• SMILES: [Fe]123(Cl)([N](C[c]45[cH]6[Fe]789%10%11%124([cH]5[cH]8[cH]67)[cH]4[cH]%11[cH]9[cH]%10[cH]%124)(Cc4[n]3cccc4)Cc3[n]2cccc3)Oc2c(O1)cccc2
• Title of publication: LMCT transition-based red-light photochemotherapy using a tumour-selective ferrocenyl iron(iii) coumarin conjugate.
• Authors of publication: Sarkar, Tukki; Bhattacharyya, Arnab; Banerjee, Samya; Hussain, Akhtar
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 57
• Pages of publication: 7981 - 7984
• a: 11.2073 ± 0.0007 Å
• b: 19.594 ± 0.0012 Å
• c: 11.9682 ± 0.0008 Å
• α: 90°
• β: 98.963 ± 0.004°
• γ: 90°
• Cell volume: 1271.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No