Crystallography Open Database

Information card for entry 4034600

Preview

Coordinates	4034600.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H20 Br Cl3 Fe N2 O S
Calculated formula	C27 H20 Br Cl3 Fe N2 O S
SMILES	Brc1c(S[c]23[Fe]456789%10([c]2(C(=O)Nc2c%11ncccc%11ccc2)[cH]4[cH]5[cH]3%10)[cH]2[cH]6[cH]7[cH]8[cH]92)cccc1.ClC(Cl)Cl
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	7.2892 ± 0.0014 Å
b	10.772 ± 0.002 Å
c	16.748 ± 0.004 Å
α	90.548 ± 0.01°
β	94.001 ± 0.011°
γ	100.253 ± 0.01°
Cell volume	1290.6 ± 0.5 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 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	0.1188
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1336
Weighted residual factors for all reflections included in the refinement	0.164
Goodness-of-fit parameter for all reflections included in the refinement	0.94
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
223086 (current)	2019-11-04	cif/ Adding structures of 4034600 via cif-deposit CGI script.	4034600.cif