Crystallography Open Database

Information card for entry 4026886

Preview

Coordinates	4026886.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H36 N6 O4 S
Calculated formula	C37 H36 N6 O4 S
SMILES	s1c2c(nc1N1C(=O)c3ccccc3C31c1ccc(N(CC)CC)cc1Oc1cc(N(CC)CC)ccc31)ccc(N(=O)=O)c2.N#CC
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	9.654 ± 0.004 Å
b	12.011 ± 0.005 Å
c	15.321 ± 0.006 Å
α	101.696 ± 0.005°
β	90.916 ± 0.006°
γ	100.475 ± 0.006°
Cell volume	1708.1 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1207
Residual factor for significantly intense reflections	0.07
Weighted residual factors for significantly intense reflections	0.1974
Weighted residual factors for all reflections included in the refinement	0.2377
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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.	4026886.cif
80944	2013-04-11	cif/ Adding structures of 4026886 via cif-deposit CGI script.	4026886.cif