Crystallography Open Database

Information card for entry 7062860

Preview

Coordinates	7062860.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	FCDIPYY3
Formula	C33 H27 Fe N3 O3
Calculated formula	C33 H27 Fe N3 O3
SMILES	[Fe]123456789[cH]%10[c]1([C@H]([C@@H]([C@H]([c]12[cH]6[cH]8[cH]9[cH]71)CC(=O)c1ncccc1)C(=O)c1ncccc1)CC(=O)c1ncccc1)[cH]4[cH]5[cH]3%10
Title of publication	A new entry towards diastereomeric C1,C2,C3-functionalized [3]ferrocenophanes using a solid state mediated double 1,4-Michael addition type ring closing approach
Authors of publication	Halder, Biplob; Barik, Tulasi; Chatterjee, Saurav
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	47
Pages of publication	21994 - 22006
a	12.0215 ± 0.0003 Å
b	25.4733 ± 0.0006 Å
c	11.4967 ± 0.0003 Å
α	90°
β	101.865 ± 0.003°
γ	90°
Cell volume	3445.38 ± 0.15 Å³
Cell temperature	278 K
Ambient diffraction temperature	278 K
Number of distinct elements	5
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	0.058
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation probe	x-ray
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
288848 (current)	2024-01-06	cif/ Updating files of 7062859, 7062860 Original log message: Adding full bibliography for 7062859--7062860.cif.	7062860.cif
287450	2023-11-07	cif/ Adding structures of 7062859, 7062860 via cif-deposit CGI script.	7062860.cif