Crystallography Open Database

Information card for entry 2105471

Preview

Coordinates	2105471.cif
Original IUCr paper	HTML

Structure parameters

Formula	C13 H20 F2 N3 O3 P
Calculated formula	C13 H20 F2 N3 O3 P
SMILES	P1(=O)(NC(=O)c2c(F)cccc2F)NCC(CN1)(C)C.OC
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	8.7127 ± 0.0004 Å
b	10.9675 ± 0.0008 Å
c	16.8649 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1611.55 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0565
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1036
Weighted residual factors for all reflections included in the refinement	0.112
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	2105471.cif
86737	2013-07-11	cif/ Adding structures of 2105470, 2105471, 2105472, 2105473, 2105474, 2105475 via cif-deposit CGI script.	2105471.cif