Information card for entry 4318050

Structure parameters

• Formula: C99 H102 Cl14 Mn2 N8 O5
• Calculated formula: C99 H102 Cl14 Mn2 N8 O5
• SMILES: [Mn]123(Cl)[n]4c5C(=c6n3c(=Cc3[n]2c(=C(c2n1c(C=c4c(c5C)CC)c(CC)c2C)c1c(cccc1OC)OC)c(C)c3CC)c(CC)c6C)c1c2Oc3c(C(c2ccc1)(C)C)cccc3C1=c2n3[Mn]45(Cl)[n]6c1c(C)c(CC)c6=Cc1n4c(c(c1CC)C)C(=c1[n]5c(c(c1C)CC)C=c3c(CC)c2C)c1c(cccc1OC)OC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: A Convergent Synthetic Approach Using Sterically Demanding Aryldipyrrylmethanes for Tuning the Pocket Sizes of Cofacial Bisporphyrins
• Authors of publication: Christopher J. Chang; Yongqi Deng; Shie-Ming Peng; Gene-Hsiang Lee; Chen-Yu Yeh; Daniel G. Nocera
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 3008 - 3016
• a: 19.5891 ± 0.0003 Å
• b: 15.0741 ± 0.0002 Å
• c: 33.2019 ± 0.0006 Å
• α: 90°
• β: 91.947 ± 0.001°
• γ: 90°
• Cell volume: 9798.5 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1026
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections: 0.2286
• Weighted residual factors for significantly intense reflections: 0.2045
• Goodness-of-fit parameter for all reflections: 1.101
• Goodness-of-fit parameter for significantly intense reflections: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No