Information card for entry 2200820

Structure parameters

• Common name: [NP(NCS)2]3
• Chemical name: 2, 2, 4, 4, 6, 6-hexaisothiocyanatocyclotriphosphazene
• Formula: C6 N9 P3 S6
• Calculated formula: C6 N9 P3 S6
• SMILES: N1=P(N=P(N=P1(N=C=S)N=C=S)(N=C=S)N=C=S)(N=C=S)N=C=S
• Title of publication: A new polymorph of 2,2,4,4,6,6-hexaisothiocyanatocyclotriphosphazene
• Authors of publication: Kessenich, Elmar; Schulz, Axel; Polborn, Kurt
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: i15 - i16
• a: 7.977 ± 0.002 Å
• b: 34.551 ± 0.008 Å
• c: 13.691 ± 0.003 Å
• α: 90 ± 0.03°
• β: 101.98 ± 0.02°
• γ: 90 ± 0.02°
• Cell volume: 3691.2 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0807
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections: 1.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes