Crystallography Open Database

Information card for entry 4029564

Preview

Coordinates	4029564.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 F6 N6 O2 P
Calculated formula	C12 H18 F6 N6 O2 P
Title of publication	Morpholine-based immonium and halogenoamidinium salts as coupling reagents in Peptide synthesis1.
Authors of publication	El-Faham, Ayman; Albericio, Fernando
Journal of publication	The Journal of organic chemistry
Year of publication	2008
Journal volume	73
Journal issue	7
Pages of publication	2731 - 2737
a	6.1372 ± 0.001 Å
b	22.607 ± 0.004 Å
c	12.0984 ± 0.0019 Å
α	90°
β	102.067 ± 0.009°
γ	90°
Cell volume	1641.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0888
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.171
Weighted residual factors for all reflections included in the refinement	0.1857
Goodness-of-fit parameter for all reflections included in the refinement	0.988
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178474 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/95.	4029564.cif
115482	2014-06-03	cif/ Adding structures of 4029564 via cif-deposit CGI script.	4029564.cif