Information card for entry 7216109

Structure parameters

• Chemical name: (R,S)-2,2-bis-(4-pyridinoxy)-(4,4:6,6)-bis-(2',2''-dioxybiphenyl)cyclotri- phosphazene
• Formula: C34 H24 N5 O6 P3
• Calculated formula: C34 H24 N5 O6 P3
• SMILES: P1(=NP2(=NP3(=N1)Oc1ccccc1c1c(O3)cccc1)Oc1ccccc1c1c(O2)cccc1)(Oc1ccncc1)Oc1ccncc1
• Title of publication: Cyclotriphosphazene [N3P3(2,2′-dioxybiphenyl)2-(4-pyridinoxy)2] and its halogen bonded complex with 1,4-diiodotetrafluorobenzene
• Authors of publication: Bertani, Roberta; Ghedini, Elena; Gleria, Mario; Liantonio, Rosalba; Marras, Giovanni; Metrangolo, Pierangelo; Meyer, Franck; Pilati, Tullio; Resnati, Giuseppe
• Journal of publication: CrystEngComm
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 83
• Pages of publication: 511
• a: 9.97 ± 0.003 Å
• b: 11.443 ± 0.003 Å
• c: 27.801 ± 0.005 Å
• α: 90°
• β: 94.14 ± 0.03°
• γ: 90°
• Cell volume: 3163.4 ± 1.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.1203
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No