Crystallography Open Database

Information card for entry 7242344

Preview

Coordinates	7242344.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 Br2 Fe N6 O2
Calculated formula	C18 H17 Br2 Fe N6 O2
SMILES	[Fe]1234(Oc5c(C=[N]4CC[NH]3CC[N]2=Cc2c(ccc(c2)Br)O1)cc(cc5)Br)N=N#N
Title of publication	Insight into non-covalent interactions in two triamine-based mononuclear iron(iii) Schiff base complexes with special emphasis on the formation of Br⋯π halogen bonding
Authors of publication	Basak, Tanmoy; Frontera, Antonio; Chattopadhyay, Shouvik
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	7
Pages of publication	1578 - 1587
a	12.7967 ± 0.001 Å
b	9.4429 ± 0.0007 Å
c	17.7657 ± 0.0014 Å
α	90°
β	108.017 ± 0.003°
γ	90°
Cell volume	2041.5 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0498
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.089
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
262459 (current)	2021-03-04	cif/ Adding structures of 7242343, 7242344 via cif-deposit CGI script.	7242344.cif