Information card for entry 2236977

Structure parameters

• Common name: Di-μ-azido-bis(μ-1,4,7,10,13,16-hexaoxacyclooctadecane)bis(5,10,15,20- tetraphenylporphyrinato)dicadmiumdisodium
• Chemical name: [(5,10,15,20-Retraphenylporphyrinato)cadmium]-μ-azido-sodium-bis(μ- 1,4,7,10,13,16-hexaoxacyclooctadecane)-sodium-μ-azido-[(5,10,15,20- tetraphenylporphyrinato)cadmium]
• Formula: C112 H104 Cd2 N14 Na2 O12
• Calculated formula: C112 H104 Cd2 N14 Na2 O12
• SMILES: [Cd]123(n4c5=C(c6[n]1c(=C(c1ccccc1)c1n2c(cc1)C(=c1[n]3c(cc1)C(=c4cc5)c1ccccc1)c1ccccc1)cc6)c1ccccc1)N=N#[N][Na]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O](CC6)[Na]1234([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)[N]#N=N[Cd]123n4c5=C(c6[n]1c(=C(c1ccccc1)c1n2c(cc1)C(=c1[n]3c(cc1)C(=c4cc5)c1ccccc1)c1ccccc1)cc6)c1ccccc1
• Title of publication: Di-μ-azido-bis(μ-1,4,7,10,13,16-hexaoxacyclooctadecane)bis(5,10,15,20-tetraphenylporphyrinato)dicadmiumdisodium
• Authors of publication: Toumi, Hamza; Amiri, Nesrine; Belkhiria, Mohamed Salah; Daran, Jean-Claude; Nasri, Habib
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: m1557 - m1558
• a: 11.4175 ± 0.0003 Å
• b: 19.5363 ± 0.0004 Å
• c: 22.6086 ± 0.0006 Å
• α: 90°
• β: 102.683 ± 0.002°
• γ: 90°
• Cell volume: 4919.9 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0426
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes