Information card for entry 8101442

Structure parameters

• Formula: C6 H8 Cl5 N2 Nb S
• Calculated formula: C6 H8 Cl5 N2 Nb S
• SMILES: [Nb](Cl)(Cl)(Cl)(Cl)(Cl)[N]#CCCSCCC#N
• Title of publication: Crystal structure of pentachloro(3,3'-thiodipropionitrile)tantalum(V), TaCl~5~[NC(CH~2~)~2~S(CH~2~)~2~CN] and of pentachloro(3,3'-thiodipropionitrile) niobium(V), NbCl~5~[NC(CH~2~)~2~S(CH~2~)~2~CN]
• Authors of publication: Ahmed, Ibrahim Abdelhalim; Blachnik, Roger; Reuter, Hans; Stumpf, Klaus
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 1999
• Journal volume: 214
• Journal issue: 1
• Pages of publication: 117 - 118
• a: 8.0691 ± 0.001 Å
• b: 9.4689 ± 0.0009 Å
• c: 18.44 ± 0.002 Å
• α: 90°
• β: 100.186 ± 0.01°
• γ: 90°
• Cell volume: 1386.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.0567
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No