Crystallography Open Database

Information card for entry 1559888

Preview

Coordinates	1559888.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H4 D6 O6
Calculated formula	C7 H4 D6 O6
SMILES	C1(C2(C(C3(C(C1(OC(O2)O3)[2H])(O)[2H])[2H])(O)[2H])[2H])(O)[2H]
Title of publication	Development of isotope-enriched phosphatidylinositol-4- and 5-phosphate cellular mass spectrometry probes
Authors of publication	Joffrin, Amélie M.; Saunders, Alex M.; Barneda, David; Flemington, Vikki; Thompson, Amber L.; Sanganee, Hitesh J.; Conway, Stuart J.
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	7
Pages of publication	2549 - 2557
a	12.1157 ± 0.0004 Å
b	6.1134 ± 0.0002 Å
c	9.97 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	738.46 ± 0.04 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.031
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for all reflections	0.0816
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0816
Goodness-of-fit parameter for all reflections included in the refinement	1.0267
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
262547 (current)	2021-03-05	cif/ Updating files of 1559888, 1559889 Original log message: Adding full bibliography for 1559888--1559889.cif.	1559888.cif
260276	2020-12-31	cif/ Adding structures of 1559888, 1559889 via cif-deposit CGI script.	1559888.cif