Crystallography Open Database

Information card for entry 4035551

Preview

Coordinates	4035551.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H27 Fe N2 O S2
Calculated formula	C34 H27 Fe N2 O S2
SMILES	[Fe]12345678([c]9([c]1(C(=O)Nc1cccc%10c1nccc%10)[c]2(Sc1ccc(cc1)C)[cH]3[cH]49)Sc1ccc(C)cc1)[cH]1[cH]8[cH]7[cH]6[cH]51
Title of publication	Copper-Catalyzed 8-Aminoquinoline Assisted Aryl Chalcogenation of Ferroceneamide with Aryl Disulfides, Diselenides, and Ditellurides.
Authors of publication	Sattar, Moh; Shareef, Muhammed; Patidar, Krishna; Kumar, Sangit
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	15
Pages of publication	8241 - 8249
a	10.2491 ± 0.0006 Å
b	10.4201 ± 0.0006 Å
c	14.1625 ± 0.0008 Å
α	98.177 ± 0.003°
β	105.196 ± 0.003°
γ	102.11 ± 0.003°
Cell volume	1395.62 ± 0.14 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0692
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.097
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
226999 (current)	2019-11-11	cif/ Adding structures of 4035551 via cif-deposit CGI script.	4035551.cif