Information card for entry 1569120

Structure parameters

• Formula: C132 H128 Cl4 N16 O2 Zn3
• Calculated formula: C132 H128 Cl4 N16 O2 Zn3
• SMILES: [Zn]123(n4c5=C(c6[n]3c(=Cc3n2c(C=c2[n]1c(C=c4c(c5CC)C)c(c2C)CC)c(c3CC)C)c(c6CC)C)c1ccccc1Oc1c(C2=c3[n]4[Zn]567[NH2][C@@H]8CCCC[C@H]8[NH2][Zn]89%10[n]%11c%12=C(c%13n%10c(C=c%10[n]9c(C=c9n8c(=Cc%11c(c%12CC)C)c(c9C)CC)c(c%10CC)C)c(c%13CC)C)c8ccccc8Oc8ccccc8C(=c8n5c(=C(c4cc3)c3c(Cl)cccc3Cl)cc8)c3[n]6c(=C(c4n7c2cc4)c2c(Cl)cccc2Cl)cc3)cccc1)[NH2][C@@H]1CCCC[C@H]1N
• Title of publication: Modulation of supramolecular chirality by stepwise axial coordination in a nano-size trizinc(ii)porphyrin trimer.
• Authors of publication: Dhamija, Avinash; Chandel, Dolly; Rath, Sankar Prasad
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 22
• Pages of publication: 6032 - 6038
• a: 12.967 ± 0.002 Å
• b: 14.683 ± 0.002 Å
• c: 17.866 ± 0.003 Å
• α: 82.663 ± 0.004°
• β: 72.777 ± 0.004°
• γ: 72.012 ± 0.004°
• Cell volume: 3087.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No