Crystallography Open Database

Information card for entry 4034601

Preview

Coordinates	4034601.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H25 Cl2 Fe N2 O2 S Se
Calculated formula	C34 H25 Cl2 Fe N2 O2 S Se
SMILES	[Se]([c]12[c]3([Fe]4567891([cH]([cH]25)[c]34Sc1c(OC)cccc1)[cH]1[cH]9[cH]8[cH]7[cH]61)C(=O)Nc1cccc2c1nccc2)c1ccccc1.ClCCl
Title of publication	Copper-Mediated Selective Mono- and Sequential Organochalcogenation of C-H Bonds: Synthesis of Hybrid Unsymmetrical Aryl Ferrocene Chalcogenides.
Authors of publication	Sattar, Moh; Patidar, Krishna; Thorat, Raviraj Ananda; Kumar, Sangit
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	11
Pages of publication	6669 - 6678
a	10.2382 ± 0.0007 Å
b	10.5403 ± 0.0006 Å
c	14.96 ± 0.0009 Å
α	101.312 ± 0.003°
β	96.876 ± 0.003°
γ	101.715 ± 0.003°
Cell volume	1528.5 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0618
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.1016
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
223087 (current)	2019-11-04	cif/ Adding structures of 4034601 via cif-deposit CGI script.	4034601.cif