Crystallography Open Database

Information card for entry 2013076

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Structure parameters

Common name	Isozoledronate monosodium
Chemical name	Monosodium [1-hydroxy-2-(1H-imidazol-3-ium-4-yl)ethane-1,1-diyl]bis(phosphonate) tetrahydrate
Formula	C5 H17 N2 Na O11 P2
Calculated formula	C5 H17 N2 Na O11 P2
SMILES	[nH]1c[nH+]cc1CC1(O)P(=O)(O[Na](OP1(=O)O)([OH2])([OH2])[OH2])O.O
Title of publication	Monosodium [1-hydroxy-2-(1<i>H</i>-imidazol-3-ium-4-yl)ethane-1,1-diyl]bis(phosphonate) tetrahydrate (monosodium isozoledronate)
Authors of publication	Gossman, William L.; Wilson, Scott R.; Oldfield, Eric
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	12
Pages of publication	m599 - m600
a	6.6664 ± 0.0019 Å
b	6.6765 ± 0.0019 Å
c	15.5711 ± 0.0018 Å
α	84.075 ± 0.004°
β	82.803 ± 0.005°
γ	85.776 ± 0.005°
Cell volume	682.6 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.038
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.074
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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