Information card for entry 7202025

Structure parameters

• Formula: C6 H15 Ba Cl2 N O8 P2
• Calculated formula: C6 H15 Ba Cl2 N O8 P2
• Title of publication: A structural study of alkaline earth metal complexes of (dichloromethylene)bisphosphonic acid P-morpholinium- and P-pyrrolidinium-P′-methyl esters
• Authors of publication: Jokiniemi, Jonna; Peräniemi, Sirpa; Vepsäläinen, Jouko J.; Ahlgrén, Markku
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 1011
• a: 8.6449 ± 0.0002 Å
• b: 6.1356 ± 0.0001 Å
• c: 28.8664 ± 0.0005 Å
• α: 90°
• β: 98.332 ± 0.001°
• γ: 90°
• Cell volume: 1514.96 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0202
• Residual factor for significantly intense reflections: 0.017
• Weighted residual factors for significantly intense reflections: 0.0377
• Weighted residual factors for all reflections included in the refinement: 0.0388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No