Crystallography Open Database

Information card for entry 1557174

Preview

Coordinates	1557174.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H68 Cl2 Ir2 N4 O S2
Calculated formula	C57 H68 Cl2 Ir2 N4 O S2
Title of publication	Optimisation of pyruvate hyperpolarisation using SABRE by tuning the active magnetisation transfer catalyst.
Authors of publication	Tickner, Ben J.; Semenova, Olga; Iali, Wissam; Rayner, Peter J.; Whitwood, Adrian C.; Duckett, Simon B.
Journal of publication	Catalysis science & technology
Year of publication	2020
Journal volume	10
Journal issue	5
Pages of publication	1343 - 1355
a	12.9317 ± 0.0002 Å
b	16.6 ± 0.0003 Å
c	25.5365 ± 0.0004 Å
α	90°
β	90.2757 ± 0.0013°
γ	90°
Cell volume	5481.76 ± 0.16 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 K
Number of distinct elements	7
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	0.0357
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0678
Weighted residual factors for all reflections included in the refinement	0.0712
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
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
254859 (current)	2020-08-06	cif/ Updating files of 1557173, 1557174 Original log message: Adding full bibliography for 1557173--1557174.cif.	1557174.cif
250148	2020-04-05	cif/ Updating files of 1557173, 1557174 Original log message: Adding full bibliography for 1557173--1557174.cif.	1557174.cif
247329	2020-01-29	cif/ Adding structures of 1557173, 1557174 via cif-deposit CGI script.	1557174.cif