Crystallography Open Database

Information card for entry 8103099

Preview

Coordinates	8103099.cif

Structure parameters

Chemical name	1,1'-(1,4-butanediyl)bis(imidazole) 1,4-Butylenediphosphonate
Formula	C18 H42 N4 O14 P4
Calculated formula	C18 H42 N4 O14 P4
Title of publication	Crystal structure of 1,1'-(1,4-butanediyl)bis(imidazolium) 1,4-butylene- diphosphonate — 1,4-butylenediphosphonic acid — water (1:1:2), [C10H16N4][C4H10O6P2] · C4H12O6P2 · 2H2O
Authors of publication	Wei-Qiu Kan; Jian-Fang Ma
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	1
Pages of publication	73
a	8.42 ± 0.005 Å
b	9.005 ± 0.005 Å
c	10.608 ± 0.005 Å
α	69.768 ± 0.005°
β	75.004 ± 0.005°
γ	88.638 ± 0.005°
Cell volume	727.1 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103099.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103099.cif
29027	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 8103099 via cif-deposit CGI script.	8103099.cif