Crystallography Open Database

Information card for entry 1565255

Preview

Coordinates	1565255.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H52 Fe2 N10 O28
Calculated formula	C54 H52 Fe2 N10 O28
SMILES	C(N1C(=O)c2c3c4c(C(=O)N(CCCn5c[nH+]cc5)C(=O)c4cc2)ccc3C1=O)CC[n]1c[nH+]cc1.[n]12c3C(=O)O[Fe]452([n]2c(C(=O)O5)cccc2C(=O)O4)OC(=O)c1ccc3.O.O.O.O.[n]12c3C(=O)O[Fe]452([n]2c(C(=O)O5)cccc2C(=O)O4)OC(=O)c1ccc3.O.O.O.O
Title of publication	Detection of hydroxyaromatics in a superior manner by a water soluble fluorescent iron-complex
Authors of publication	Singh, Munendra Pal; Baruah, Jubaraj B.
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	504
Pages of publication	119467
a	15.9412 ± 0.0005 Å
b	13.2154 ± 0.0005 Å
c	14.3335 ± 0.0006 Å
α	90°
β	107.641 ± 0.004°
γ	90°
Cell volume	2877.6 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0845
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1663
Weighted residual factors for all reflections included in the refinement	0.1907
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
270688 (current)	2021-11-16	cif/ Adding structures of 1565255, 1565256, 1565257, 1565258, 1565259 via cif-deposit CGI script.	1565255.cif