Crystallography Open Database

Information card for entry 2105472

Preview

Coordinates	2105472.cif
Original IUCr paper	HTML

Structure parameters

Common name	tm16
Formula	C16 H18 N O4 P
Calculated formula	C16 H18 N O4 P
SMILES	c1(ccccc1)OP(=O)(N1CCOCC1)Oc1ccccc1
Title of publication	Hirshfeld surface analysis of new phosphoramidates
Authors of publication	Tarahhomi, Atekeh; Pourayoubi, Mehrdad; Golen, James A.; Zargaran, Poorya; Elahi, Behrouz; Rheingold, Arnold L.; Leyva Ramírez, Marco A.; Mancilla Percino, Teresa
Journal of publication	Acta Crystallographica Section B
Year of publication	2013
Journal volume	69
Journal issue	3
Pages of publication	260 - 270
a	6.4231 ± 0.0002 Å
b	9.1119 ± 0.0003 Å
c	13.6799 ± 0.0004 Å
α	90°
β	94.137 ± 0.002°
γ	90°
Cell volume	798.55 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.1071
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105472.cif
86737	2013-07-11	cif/ Adding structures of 2105470, 2105471, 2105472, 2105473, 2105474, 2105475 via cif-deposit CGI script.	2105472.cif