Information card for entry 7006163

Structure parameters

• Formula: C6 H10 N8
• Calculated formula: C6 H10 N8
• SMILES: c1n(C(Cn2cnnn2)(C)C)nnn1
• Title of publication: [Fe(mu-btzmp)2(btzmp)2](ClO4)2: a doubly-bridged 1D spin-transition bistetrazole-based polymer showing thermal hysteresis behaviour.
• Authors of publication: Quesada, Manuel; Kooijman, Huub; Gamez, Patrick; Sánchez Costa, José; van Koningsbruggen, Petra J.; Weinberger, Peter; Reissner, Michael; Spek, Anthony L.; Haasnoot, Jaap G.; Reedijk, Jan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 46
• Pages of publication: 5434 - 5440
• a: 8.307 ± 0.001 Å
• b: 9.2546 ± 0.001 Å
• c: 13.0534 ± 0.0009 Å
• α: 90°
• β: 119.423 ± 0.005°
• γ: 90°
• Cell volume: 874.08 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0445
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No