Crystallography Open Database

Information card for entry 7062537

Preview

Coordinates	7062537.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H22 Cl Ir N2 O2
Calculated formula	C26 H28 Cl Ir N2 O2
SMILES	[Ir]12345(N(c6cccc7ccccc67)C(=O)c6[n]1cccc6)([c]1([c]5([c]3([c]4([c]21C)C)C)C)C)Cl.O
Title of publication	Selective catalytic synthesis of α-alkylated ketones and β-alkylated secondary alcohols via hydrogen-borrowing
Authors of publication	Bakibillah, Md.; Reja, Sahin; Sarkar, Kaushik; Mukherjee, Deboshmita; Kumar Das, Rajesh
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	29
Pages of publication	13655 - 13660
a	9.4305 ± 0.0007 Å
b	11.9858 ± 0.0009 Å
c	20.8802 ± 0.0017 Å
α	90°
β	100.87 ± 0.002°
γ	90°
Cell volume	2317.8 ± 0.3 Å³
Cell temperature	101 K
Ambient diffraction temperature	101 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	0.0306
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.0839
Goodness-of-fit parameter for all reflections included in the refinement	1.198
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
285469 (current)	2023-08-05	cif/ Updating files of 7062537 Original log message: Adding full bibliography for 7062537.cif.	7062537.cif
284765	2023-07-04	cif/ Adding structures of 7062537 via cif-deposit CGI script.	7062537.cif