Information card for entry 4083624

Structure parameters

• Common name: FM06
• Formula: C49 H42 N3 P S
• Calculated formula: C49 H42 N3 P S
• SMILES: S=[P@]1(C(=C\c2ccccc2)/[C@@]2(C(=C1C(=c1[nH]c(cc1)=C(c1nc(cc1)=C(c1[nH]c2cc1)c1ccc(cc1)C)c1ccc(cc1)C)c1ccccc1)C)C)C.S=[P@@]1(C(=C\c2ccccc2)/[C@]2(C(=C1C(=c1[nH]c(cc1)=C(c1nc(cc1)=C(c1[nH]c2cc1)c1ccc(cc1)C)c1ccc(cc1)C)c1ccccc1)C)C)C
• Title of publication: Synthesis and X-ray Crystal Structure of a P-Confused Carbaporphyrinoid
• Authors of publication: Duan, Zheng; Clochard, Magali; Donnadieu, Bruno; Mathey, François; Tham, Fook S.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 15
• Pages of publication: 3617
• a: 14.516 ± 0.002 Å
• b: 27.166 ± 0.004 Å
• c: 10.0497 ± 0.0013 Å
• α: 90°
• β: 102.405 ± 0.005°
• γ: 90°
• Cell volume: 3870.5 ± 0.9 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 5
• 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: 0.0756
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.49594 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No