Crystallography Open Database

Information card for entry 1549873

Preview

Coordinates	1549873.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H34 Cl Ir N2
Calculated formula	C28 H34 Cl Ir N2
SMILES	[Ir]123(Cl)(=C4N(CCc5ccccc5)C=CN4c4c(cc(cc4C)C)C)[CH]4CC[CH]1=[CH]2CC[CH]3=4
Title of publication	Harnessing asymmetric N-heterocyclic carbene ligands to optimise SABRE hyperpolarisation.
Authors of publication	Wong, Chin Min; Fekete, Marianna; Nelson-Forde, Rhianna; Gatus, Mark R. D.; Rayner, Peter J.; Whitwood, Adrian C.; Duckett, Simon B.; Messerle, Barbara A.
Journal of publication	Catalysis science & technology
Year of publication	2018
Journal volume	8
Journal issue	19
Pages of publication	4925 - 4933
a	9.7423 ± 0.0003 Å
b	11.066 ± 0.0004 Å
c	12.1673 ± 0.0004 Å
α	100.717 ± 0.003°
β	104.685 ± 0.003°
γ	96.543 ± 0.003°
Cell volume	1228.72 ± 0.08 Å³
Cell temperature	110.05 ± 0.1 K
Ambient diffraction temperature	110.05 ± 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	0.0172
Residual factor for significantly intense reflections	0.0167
Weighted residual factors for significantly intense reflections	0.0413
Weighted residual factors for all reflections included in the refinement	0.0415
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
227969 (current)	2019-11-17	cif/ Updating files of 1549873 Original log message: Adding full bibliography for 1549873.cif.	1549873.cif
210361	2018-09-04	cif/ Adding structures of 1549873 via cif-deposit CGI script.	1549873.cif