Crystallography Open Database

Information card for entry 1550044

Preview

Coordinates	1550044.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 I Ir N4
Calculated formula	C22 H26 I Ir N4
SMILES	[Ir]12345(I)([n]6c(n7c(n(C)cc17)C)nc1c6cccc1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
Title of publication	Iridium‒NHC-based catalyst for ambient pressure storage and low temperature release of H2via the CO2/HCO2H couple
Authors of publication	Semwal, Shrivats; Kumar, Abhishek; Choudhury, Joyanta
Journal of publication	Catalysis Science & Technology
Year of publication	2018
Journal volume	8
Journal issue	23
Pages of publication	6137
a	8.5611 ± 0.0002 Å
b	10.9802 ± 0.0002 Å
c	13.2254 ± 0.0002 Å
α	109.051 ± 0.001°
β	102.4 ± 0.001°
γ	90.413 ± 0.001°
Cell volume	1143.69 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.025
Residual factor for significantly intense reflections	0.0237
Weighted residual factors for significantly intense reflections	0.0558
Weighted residual factors for all reflections included in the refinement	0.0563
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
227974 (current)	2019-11-17	cif/ Updating files of 1550044 Original log message: Adding full bibliography for 1550044.cif.	1550044.cif
211527	2018-10-19	cif/ Adding structures of 1550044 via cif-deposit CGI script.	1550044.cif