Crystallography Open Database

Information card for entry 4035552

Preview

Coordinates	4035552.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 Fe N2 O3 Se
Calculated formula	C28 H24 Fe N2 O3 Se
SMILES	[Se]([c]12[Fe]3456789([cH]1[cH]3[cH]4[c]25C(=O)Nc1cccc2cccnc12)[cH]1[cH]9[cH]8[cH]7[cH]61)c1c(OC)cc(OC)cc1
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	12.5422 ± 0.0015 Å
b	9.6419 ± 0.0012 Å
c	19.812 ± 0.002 Å
α	90°
β	97.568 ± 0.004°
γ	90°
Cell volume	2375 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.1144
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1432
Weighted residual factors for all reflections included in the refinement	0.1662
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
227000 (current)	2019-11-11	cif/ Adding structures of 4035552 via cif-deposit CGI script.	4035552.cif