Crystallography Open Database

Information card for entry 2023241

2023240 << 2023241 >> 2023242

Preview

Coordinates	2023241.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Diethyl {[(5-[2-(diethoxyphosphoryl)acetamido]-3-{2-[2-(diethoxyphosphoryl)acetamido]ethyl}pentyl)carbamoyl]methyl}phosphonate
Formula	C25 H52 N3 O12 P3
Calculated formula	C25 H52 N3 O12 P3
Title of publication	Crystal structure of a tris(2-aminoethyl)methane capped carbamoylmethylphosphine oxide compound
Authors of publication	Wackerle, Brandon G.; Werner, Eric J.; Staples, Richard J.; Biros, Shannon M.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	9
Pages of publication	993 - 996
a	10.02487 ± 0.00011 Å
b	11.92992 ± 0.00015 Å
c	16.6237 ± 0.0002 Å
α	100.479 ± 0.0011°
β	100.124 ± 0.001°
γ	111.131 ± 0.0011°
Cell volume	1759.25 ± 0.04 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
294310 (current)	2024-08-31	cif/ Adding structures of 2023241 via cif-deposit CGI script.	2023241.cif