Crystallography Open Database

Information card for entry 1550754

Preview

Coordinates	1550754.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H49 Cl2 Ir N4 O5
Calculated formula	C42 H49 Cl2 Ir N4 O5
SMILES	C1(=[Ir]23(OC(=O)O3)([N](=C(C(=O)O2)C)CCc2ccccc2)[NH2]CCc2ccccc2)N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.C(Cl)Cl
Title of publication	Using coligands to gain mechanistic insight into iridium complexes hyperpolarized with para-hydrogen
Authors of publication	Tickner, Ben; John, Richard O.; Roy, Soumya Singha; Hart, Sam; Whitwood, Adrian Charles; Duckett, Simon B.
Journal of publication	Chemical Science
Year of publication	2019
a	14.0857 ± 0.0001 Å
b	11.9965 ± 0.0001 Å
c	24.9643 ± 0.0002 Å
α	90°
β	97.675 ± 0.001°
γ	90°
Cell volume	4180.65 ± 0.06 Å³
Cell temperature	109.95 ± 0.1 K
Ambient diffraction temperature	109.95 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0289
Residual factor for significantly intense reflections	0.0219
Weighted residual factors for significantly intense reflections	0.0437
Weighted residual factors for all reflections included in the refinement	0.0465
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
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
214196 (current)	2019-03-20	cif/ Adding structures of 1550754 via cif-deposit CGI script.	1550754.cif