Crystallography Open Database

Information card for entry 2012864

2012863 << 2012864 >> 2012865

Preview

Coordinates	2012864.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	[Hydroxy(4-nitrophenyl)methylene]diphosphonic acid tetrahydrofuran disolvate
Formula	C15 H25 N O11 P2
Calculated formula	C15 H25 N O11 P2
SMILES	P(=O)(O)(O)C(P(=O)(O)O)(O)c1ccc(cc1)N(=O)=O.O1CCCC1.O1CCCC1
Title of publication	[Hydroxy(aryl)methylene]diphosphonic acids, a class of drugs in bone pathology treatments, crystallize as head-to-head dimers
Authors of publication	Lecouvey, Marc; Barbey, Carole; Navaza, Alda; Neuman, Alain; Prangé, Thierry
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	8
Pages of publication	o521 - o524
a	14.0005 ± 0.0009 Å
b	6.0243 ± 0.0002 Å
c	24.4427 ± 0.0006 Å
α	90°
β	91.903 ± 0.003°
γ	90°
Cell volume	2060.44 ± 0.16 Å³
Cell temperature	132 ± 1 K
Ambient diffraction temperature	132 ± 1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.096
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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