Information card for entry 7200210

Structure parameters

• Common name: bis (triphenylmethanaminium thiocyanate) 1,4,7,10- tetraoxacyclododecane clathrate
• Chemical name: bis (triphenylmethanaminium thiocyanate) 1,4,7,10-tetraoxacyclododecane clathrate
• Formula: C48 H52 N4 O4 S2
• Calculated formula: C48 H52 N4 O4 S2
• SMILES: C1COCCOCCOCCO1.C(c1ccccc1)([NH3+])(c1ccccc1)c1ccccc1.N#C[S-].C(c1ccccc1)([NH3+])(c1ccccc1)c1ccccc1.N#C[S-]
• Title of publication: Inclusion of triphenylmethane derivatives by crown and linear O-containing molecules : selective interactions and crystal structures
• Authors of publication: Fonari, Marina S.; Simonov, Yurii A.; Wang, Wen-Jwu; Tang, Shang-Wei; Ganin, Eduard V.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 94
• a: 14.7301 ± 0.0015 Å
• b: 16.1984 ± 0.0016 Å
• c: 9.729 ± 0.001 Å
• α: 90°
• β: 103.973 ± 0.002°
• γ: 90°
• Cell volume: 2252.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.162
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 0.831
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No