Information card for entry 1551036

Structure parameters

• Common name: Ca-pyz
• Formula: C8 H16 B2 Ca N4
• Calculated formula: C8 H16 B2 Ca N4
• SMILES: [BH4-].c1nccnc1.[Ca+2].c1nccnc1.[BH4-]
• Title of publication: Borohydride-containing coordination polymers: synthesis, air stability and dehydrogenation
• Authors of publication: Kadota, Kentaro; Duong, Nghia Tuan; Nishiyama, Yusuke; Sivaniah, Easan; Kitagawa, Susumu; Horike, Satoshi
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 11.1233 ± 0.0012 Å
• b: 10.5994 ± 0.0011 Å
• c: 11.2028 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1320.8 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 68
• Hermann-Mauguin space group symbol: C c c a :2
• Hall space group symbol: -C 2a 2ac
• Goodness-of-fit parameter for all reflections: 2.6101
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No