Information card for entry 7116639

Structure parameters

• Formula: C256 H208 Ir6 N26 O4
• Calculated formula: C256 H208 Ir6 N26 O4
• SMILES: [Ir]123456([n]7cccc7=C(c7ccc(cc7)C7=c8[n]([Ir]9%10%11%12(n%13cccc7%13)([c]7([c]9([c]%10([c]%11([c]%127C)C)C)C)C)[n]7ccc(c9nc%10nc(n9)c9cc[n]([Ir]%11%12%13%14%15([n]%16cccc%16=C(c%16ccc(cc%16)C%16=c%17[n]([Ir]%18%19%20%21(n%22cccc%16%22)([c]%16([c]%18([c]%19([c]%20([c]%21%16C)C)C)C)C)[n]%16ccc(c%18nc(nc(n%18)c%18cc[n]([Ir]%19%20%21%22%23(n%24cccc%24C(=c%24[n]%19ccc%24)c%19ccc(cc%19)C%19=c%24[n]([Ir]%25%26%27%28(n%29cccc%19%29)([c]%19([c]%25([c]%26([c]%27([c]%28%19C)C)C)C)C)[n]%19ccc%10cc%19)ccc%24)[c]%10([c]%20([c]%21([c]%22([c]%23%10C)C)C)C)C)cc%18)c%10cc[n]6cc%10)cc%16)ccc%17)c6n%11ccc6)[c]6([c]%15([c]%14([c]%13([c]%126C)C)C)C)C)cc9)cc7)ccc8)c6n1ccc6)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.c12c3ccc4c1c1c(cc4)ccc4c1c1c(cc4)ccc(c21)cc3.O=C1N(C(=O)c2c3c1ccc1c3c(cc2)C(=O)N(C1=O)C)C.c12c3c4c(cc1)ccc1ccc5ccc6ccc(cc2)c3c6c5c41.c12c3c4ccc1ccc1ccc5c(c21)c1c(cc5)ccc(c31)cc4
• Title of publication: Coordination-driven self-assembly of an iridium-cornered prismatic cage and encapsulation of three heteroguests in its large cavity
• Authors of publication: Nem Singh; Jae-Ho Jo; Young Ho Song; Hyunuk Kim; Dongwook Kim; Myoung Soo Lah; Ki-Whan Chi
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 4492
• a: 46.154 ± 0.007 Å
• b: 46.154 ± 0.007 Å
• c: 49.592 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 105640 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 122
• Hermann-Mauguin space group symbol: I -4 2 d
• Hall space group symbol: I -4 2bw
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1888
• Weighted residual factors for all reflections included in the refinement: 0.2027
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.61 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No