Crystallography Open Database

Information card for entry 7127434

Preview

Coordinates	7127434.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H47 B Ir N3 O0.25
Calculated formula	C52 H55 B Ir N4 O
SMILES	[Ir]1234([n]5n(CN6C=CN(c7c(cc(C)cc7C)C)C=26)ccc5)[CH]2=[CH]3CC[CH]4=[CH]1CC2.c1ccc(cc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
Title of publication	Tunable iridium catalyst designs with bidentate N-heterocyclic carbene ligands for SABRE hyperpolarization of sterically hindered substrates.
Authors of publication	Pham, Pierce; Hilty, Christian
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	98
Pages of publication	15466 - 15469
a	22.2922 ± 0.0015 Å
b	13.8681 ± 0.0009 Å
c	14.6786 ± 0.0009 Å
α	90°
β	107.043 ± 0.002°
γ	90°
Cell volume	4338.6 ± 0.5 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 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	0.0376
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0579
Weighted residual factors for all reflections included in the refinement	0.063
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
260649 (current)	2021-01-07	cif/ Updating files of 7127434 Original log message: Adding full bibliography for 7127434.cif.	7127434.cif
259362	2020-12-01	cif/ Adding structures of 7127434 via cif-deposit CGI script.	7127434.cif