Information card for entry 7116638

Structure parameters

• Formula: C254 H220 F18 Ir6 N24 O21 S6
• Calculated formula: C254 H218 F18 Ir6 N24 O21 S6
• SMILES: [Ir]123456([n]7ccc(c8nc9nc(n8)c8cc[n]([Ir]%10%11%12%13%14([n]%15c(=C(c%16ccc(cc%16)C%16=c%17[n]([Ir]%18%19%20%21([n]%22ccc(c%23nc(nc(n%23)c%23cc[n]([Ir]%24%25%26%27%28([n]%29c(=C(c%30ccc(cc%30)C(=c%30[n]2ccc%30)c2n1ccc2)c1n%24ccc1)ccc%29)[c]1([c]%28(C)[c]%27(C)[c]%26(C)[c]%251C)C)cc%23)c1cc[n]([Ir]2%23%24%25%26([n]%27c(=C(c%28ccc(cc%28)C%28=c%29[n]([Ir]%30%31%32%33([n]%34ccc9cc%34)(n9c%28ccc9)[c]9([c]%33([c]%32([c]%31([c]%309C)C)C)C)C)ccc%29)c9n2ccc9)ccc%27)[c]2([c]%23([c]%24([c]%25([c]%262C)C)C)C)C)cc1)cc%22)(n1c%16ccc1)[c]1([c]%21([c]%20([c]%19([c]%181C)C)C)C)C)ccc%17)c1n%10ccc1)ccc%15)[c]1([c]%11([c]%12([c]%13([c]%141C)C)C)C)C)cc8)cc7)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.c12c3c4c5c6c1c1ccc6ccc5ccc4ccc3ccc2cc1.c12c3c4c5c6c1c1ccc2ccc3ccc4ccc5ccc6cc1.c12c3c4c5c6c1c1ccc6ccc5ccc4ccc3ccc2cc1.O(CC)CC.O(CC)CC.O
• 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: 27.189 ± 0.005 Å
• b: 30.491 ± 0.006 Å
• c: 29.069 ± 0.006 Å
• α: 90°
• β: 100.26 ± 0.03°
• γ: 90°
• Cell volume: 23713 ± 8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0819
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.2777
• Weighted residual factors for all reflections included in the refinement: 0.2826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No