Crystallography Open Database

Information card for entry 7227407

Preview

Coordinates	7227407.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H21 N O4.5 P
Calculated formula	C12 H21 N O4.5 P
SMILES	P(=O)(Oc1c(cc([NH3+])cc1C(C)C)C(C)C)(O)[O-].O
Title of publication	Five different pseudo-polymorphs of 4-aminoarylphosphate: supramolecular aggregation in organophosphates
Authors of publication	Sharma, Kamna; Kalita, Alok Ch.; Murugavel, Ramaswamy
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	7
Pages of publication	1058
a	11.778 ± 0.003 Å
b	14.601 ± 0.004 Å
c	16.488 ± 0.004 Å
α	90°
β	103.452 ± 0.004°
γ	90°
Cell volume	2757.7 ± 1.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.0837
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
203412 (current)	2017-11-21	cif/7 Fixing Z values and formulae accordingly.	7227407.cif
193767	2017-03-05	cif/ Updating files of 7227400, 7227401, 7227402, 7227403, 7227404, 7227405, 7227406, 7227407 Original log message: Adding full bibliography for 7227400--7227407.cif.	7227407.cif
190323	2017-01-10	cif/ Adding structures of 7227400, 7227401, 7227402, 7227403, 7227404, 7227405, 7227406, 7227407 via cif-deposit CGI script.	7227407.cif