Information card for entry 7025633

Structure parameters

• Formula: C5 H12 Ba Cl2 O11 P2
• Calculated formula: C5 H12 Ba Cl2 O11 P2
• SMILES: C(P(=O)([O-])OC(C)=O)(Cl)(P(=O)([O-])OC(=O)C)Cl.[Ba+2].O.O.O
• Title of publication: Alkaline and alkaline earth metal complexes of dianhydride derivatives of clodronate and their hydrolysis products.
• Authors of publication: Kunnas-Hiltunen, Susan; Haukka, Matti; Vepsäläinen, Jouko; Ahlgrén, Markku
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 22
• Pages of publication: 5310 - 5318
• a: 15.7725 ± 0.0005 Å
• b: 7.5324 ± 0.0002 Å
• c: 14.501 ± 0.0004 Å
• α: 90°
• β: 118.24 ± 0.002°
• γ: 90°
• Cell volume: 1517.73 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0203
• Residual factor for significantly intense reflections: 0.0183
• Weighted residual factors for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections included in the refinement: 0.0423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No