Crystallography Open Database

Information card for entry 4026888

Preview

Coordinates	4026888.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H36 Cl3 Fe N4 O3 S
Calculated formula	C36 H36 Cl3 Fe N4 O3 S
SMILES	[Fe](Cl)(Cl)(Cl)[n]1c2c(sc1NC(=O)c1ccccc1C1=c3c(=[O]c4c1ccc(N(CC)CC)c4)cc(N(CC)CC)cc3)cc(OC)cc2
Title of publication	Three Rhodamine-Based "Off-On" Chemosensors with High Selectivity and Sensitivity for Fe3+ Imaging in Living Cells
Authors of publication	Zheng Yang; Mengyao She; Bing Yin; Jihong Cui; Yuze Zhang; Wei Sun; Jianli Li; Zhen Shi
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1143 - 1147
a	12.412 ± 0.003 Å
b	16.298 ± 0.003 Å
c	17.833 ± 0.004 Å
α	90°
β	91.209 ± 0.003°
γ	90°
Cell volume	3606.6 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.1703
Residual factor for significantly intense reflections	0.0847
Weighted residual factors for significantly intense reflections	0.2284
Weighted residual factors for all reflections included in the refinement	0.2916
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
178447 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68.	4026888.cif
80946	2013-04-11	cif/ Adding structures of 4026888 via cif-deposit CGI script.	4026888.cif