Crystallography Open Database

Information card for entry 4034599

Preview

Coordinates	4034599.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37.5 H29 Cl Fe N2 O2 S Se
Calculated formula	C37.5 H28.5 Cl Fe N2 O2 S Se
SMILES	[Se]([c]12[c]3([Fe]4567891([c]3(Sc1ccccc1OC)[cH]4[cH]25)[cH]1[cH]6[cH]9[cH]8[cH]71)C(=O)Nc1c2ncccc2ccc1)c1c2c(cccc2)ccc1.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	10.1429 ± 0.0005 Å
b	11.3255 ± 0.0006 Å
c	28.5157 ± 0.0015 Å
α	101.224 ± 0.002°
β	94.472 ± 0.002°
γ	94.362 ± 0.002°
Cell volume	3189.3 ± 0.3 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	0.0988
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.1026
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
252052 (current)	2020-05-14	cif/4 Fixing Z values and formulae	4034599.cif
223084	2019-11-04	cif/ Adding structures of 4034599 via cif-deposit CGI script.	4034599.cif