Crystallography Open Database

Information card for entry 4505773

Preview

Coordinates	4505773.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Anilinium butanebisphosphonate
Formula	C16 H26 N2 O6 P2
Calculated formula	C16 H26 N2 O6 P2
SMILES	C(CCCP(=O)([O-])O)P(=O)(O)[O-].[NH3+]c1ccccc1.[NH3+]c1ccccc1
Title of publication	Supramolecular Isomerism and Isomorphism in the Structures of 1,4-Butanebisphosphonic Acid and Its Organic Ammonium Salts
Authors of publication	Mahmoudkhani, Amir H.; Langer, Vratislav
Journal of publication	Crystal Growth & Design
Year of publication	2002
Journal volume	2
Journal issue	1
Pages of publication	21
a	18.7245 ± 0.0006 Å
b	6.7899 ± 0.0003 Å
c	8.0295 ± 0.0003 Å
α	90°
β	91.394 ± 0.001°
γ	90°
Cell volume	1020.55 ± 0.07 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.097
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.144
Weighted residual factors for all reflections included in the refinement	0.173
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179593 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/57.	4505773.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505773.cif
53913	2012-04-20	cif/ Adding structures of 4505771, 4505772, 4505773, 4505774 via cif-deposit CGI script.	4505773.cif