Crystallography Open Database

Information card for entry 2105439

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Structure parameters

Formula	C7 H13 F3 N3 O2 P
Calculated formula	C7 H13 F3 N3 O2 P
SMILES	C1C(CNP(=O)(N1)NC(=O)C(F)(F)F)(C)C
Title of publication	Analysis of N—H···O hydrogen bonds in new C(O)—NH—P(O)-based phosphoric triamides and analogous structures deposited in the Cambridge Structural Database
Authors of publication	Pourayoubi, Mehrdad; Toghraee, Maryam; Divjakovic, Vladimir; van der Lee, Arie; Mancilla Percino, Teresa; Leyva Ramírez, Marco A.; Saneei, Anahid
Journal of publication	Acta Crystallographica Section B
Year of publication	2013
Journal volume	69
Journal issue	2
Pages of publication	184 - 194
a	11.3416 ± 0.0003 Å
b	9.0552 ± 0.0003 Å
c	11.803 ± 0.0004 Å
α	90°
β	109.413 ± 0.002°
γ	90°
Cell volume	1143.26 ± 0.06 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0423
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0936
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
201972 (current)	2017-10-13	cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2105439.cif
176768	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.	2105439.cif
85341	2013-05-07	cif/ Adding structures of 2105439, 2105440, 2105441, 2105442 via cif-deposit CGI script.	2105439.cif