Crystallography Open Database

Information card for entry 8103174

Preview

Coordinates	8103174.cif

Structure parameters

Chemical name	4-phenylbutylammonium dihydrogenphosphate
Formula	C10 H18 N O4 P
Calculated formula	C10 H18 N O4 P
SMILES	P(=O)([O-])(O)O.[NH3+]CCCCc1ccccc1
Title of publication	Crystal structure of 4-phenylbutylammonium dihydrogen phosphate, [C6H5(CH2)4NH3)](H2PO4)
Authors of publication	Jaeun Kang; Kyungna Jung; Jeesun Ahn; Yeonsun Jung; Seonhong Kim; Yumi Lee; Hoseop Yun; Junghwan Do
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	3
Pages of publication	423
a	7.2178 ± 0.0014 Å
b	36.6 ± 0.007 Å
c	9.1878 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2427.2 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	41
Hermann-Mauguin space group symbol	A b a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0528
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
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.	8103174.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103174.cif
29177	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 8103174 via cif-deposit CGI script.	8103174.cif