Crystallography Open Database

Information card for entry 7035953

Preview

Coordinates	7035953.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H52 Cl2 Fe2 N8 O18
Calculated formula	C40 H52 Cl2 Fe2 N8 O18
SMILES	[Fe]12345Oc6c(cccc6)C=[N]5NC(=[O]3)CCC3=[O][Fe]567(Oc8ccccc8C=[N]6NC(=[O]5)CCC(=[O]2)N[N]4=Cc2ccccc2O1)Oc1c(cccc1)C=[N]7N3.Cl(=O)(=O)(=O)[O-].OC.OC.OC.OC.[Cl-].O.O
Title of publication	A family of Fe(3+) based double-stranded helicates showing a magnetocaloric effect, and Rhodamine B dye and DNA binding activities.
Authors of publication	Adhikary, Amit; Jena, Himanshu Sekhar; Konar, Sanjit
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	35
Pages of publication	15531 - 15543
a	10.7106 ± 0.0011 Å
b	12.6687 ± 0.0014 Å
c	19.429 ± 0.002 Å
α	81.79 ± 0.003°
β	83.552 ± 0.003°
γ	67.758 ± 0.003°
Cell volume	2410.3 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0693
Weighted residual factors for significantly intense reflections	0.2032
Weighted residual factors for all reflections included in the refinement	0.2032
Goodness-of-fit parameter for all reflections included in the refinement	1.1867
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
161335 (current)	2015-10-09	cif/ Updating files of 7035953, 7035954, 7035955, 7035956 Original log message: Adding full bibliography for 7035953--7035956.cif.	7035953.cif
152546	2015-07-25	cif/ Adding structures of 7035953, 7035954, 7035955, 7035956 via cif-deposit CGI script.	7035953.cif