Information card for entry 8100754

Structure parameters

• Formula: C38 H51 N5 O9 P2 S2
• Calculated formula: C38 H51 N5 O9 P2 S2
• SMILES: N1(P(Nc2c(OCCOCCOCCOc3c1cccc3)cccc2)(=S)NCC)P1(Nc2c(OCCOCCOCCOc3c(N1)cccc3)cccc2)=S.O
• Title of publication: Crystal structure of ethyl-{3-thioxo-2-(3-thioxo-11,14,17,20-tetraoxa- 2,4-diaza-3λ^5^-phospha-tricyclo [19.4.0.0^5,10^]pentacosa-1 (25),5(10),6,8,21,23-hexaene-3-yl)-11,14,17,20-tetraoxa-2,4-diaza- 3λ^5^-phospha-tricyclo-[19.4.0.0^5,10^]pentacosa-1(25),5(10), 6,8,21,23-hexaene-3-yl}-amine monohydrate, (C~38~H~49~N~5~O~8~P~2~S~2~) · H~2~O
• Authors of publication: Tinant, Bernard; Declercq, Jean-Paul; Mulatier, Jean-Christophe; Dutasta, Jean-Pierre
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2002
• Journal volume: 217
• Journal issue: 4
• Pages of publication: 510 - 512
• a: 9.444 ± 0.002 Å
• b: 11.017 ± 0.003 Å
• c: 21.138 ± 0.005 Å
• α: 79.23 ± 0.02°
• β: 84.09 ± 0.02°
• γ: 71.35 ± 0.03°
• Cell volume: 2044.9 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No