Crystallography Open Database

Information card for entry 1565968

Preview

Coordinates	1565968.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 Cl Cr F6 N5 O P
Calculated formula	C16 H22 Cl Cr F6 N5 O P
SMILES	[Cr]123(Cl)([n]4ccccc4C[N]1(CC[N]2(C)Cc1[n]3cccc1)C)N=O.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Why Intermolecular Nitric Oxide (NO) Transfer? Exploring the Factors and Mechanistic Aspects of NO Transfer Reaction
Authors of publication	Das, Sandip; kulbir, Kulbir; Ray, Soumyadip; Devi, Tarali; Ghosh, Somnath; Harmalkar, Sarvesh S.; Dhuri, Sunder Narayan; Mondal, Padmabati; Kumar, Pankaj
Journal of publication	Chemical Science
Year of publication	2022
a	9.2977 ± 0.0004 Å
b	18.09 ± 0.0008 Å
c	12.934 ± 0.0006 Å
α	90°
β	96.379 ± 0.002°
γ	90°
Cell volume	2161.97 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	8
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	0.1302
Residual factor for significantly intense reflections	0.0939
Weighted residual factors for significantly intense reflections	0.2085
Weighted residual factors for all reflections included in the refinement	0.2279
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
271990 (current)	2022-01-12	cif/ Adding structures of 1565968 via cif-deposit CGI script.	1565968.cif