Crystallography Open Database

Information card for entry 4029565

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Structure parameters

Formula	C13 H18 F6 N5 O2 P
Calculated formula	C13 H18 F6 N5 O2 P
SMILES	N1(N=N(c2ccccc12)=O)C(N(C)C)=[N+]1CCOCC1.[P](F)(F)(F)(F)(F)[F-]
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	6.12 ± 0.0001 Å
b	23.991 ± 0.0005 Å
c	11.726 ± 0.0003 Å
α	90°
β	103.419 ± 0.001°
γ	90°
Cell volume	1674.67 ± 0.06 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	0.0644
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4029565.cif
178474	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.	4029565.cif
115483	2014-06-03	cif/ Adding structures of 4029565 via cif-deposit CGI script.	4029565.cif