Crystallography Open Database

Information card for entry 4308954

Preview

Coordinates	4308954.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H84 Cd4 Cl8 O34 P8
Calculated formula	C32 H84 Cd4 Cl8 O34 P8
SMILES	C1(P2(=[O][Cd]345([OH2])[O]6[Cd]78([OH2])([O]=P9(C(P(O7)(=[O][Cd]([OH2])([OH]C)([OH]C)(O9)[O]=P6(C(P(=O)(O5)OC(C)C)(Cl)Cl)OC(C)C)OC(C)C)(Cl)Cl)OC(C)C)[O]4P(C(P(=O)(O8)OC(C)C)(Cl)Cl)(=[O][Cd]([OH2])([OH]C)([OH]C)(O2)[O]=P1(O3)OC(C)C)OC(C)C)OC(C)C)(Cl)Cl.O.O
Title of publication	Structures of Bisphosphonate Metal Complexes: Zinc and Cadmium Complexes of Clodronate and Its Partial Ester Derivatives
Authors of publication	Mervi Kontturi; Elina Laurila; Riikka Mattsson; Sirpa Peräniemi; Jouko J. Vepsäläinen; Markku Ahlgrén
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	2400 - 2406
a	13.9504 ± 0.0002 Å
b	12.3418 ± 0.0002 Å
c	21.092 ± 0.0002 Å
α	90°
β	94.1647 ± 0.001°
γ	90°
Cell volume	3621.88 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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 all reflections	0.0284
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.0581
Weighted residual factors for all reflections included in the refinement	0.0602
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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