Crystallography Open Database

Information card for entry 7219259

7219258 << 7219259 >> 7219260

Preview

Coordinates	7219259.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H34 N6 O7
Calculated formula	C35 H34 N6 O7
SMILES	O1c2c(C3(N(/N=C/c4cc(cc(c4O)N(=O)=O)N(=O)=O)C(=O)c4c3cccc4)c3c1cc(N(CC)CC)cc3)ccc(c2)N(CC)CC
Title of publication	A new rhodamine derivative as single optical probe for the recognition of Cu2+and Zn2+ ions
Authors of publication	Mishra, Lallan -; Rai, Abhishek; kumari, Niraj; Nair, Rohini; Singh, Kiran
Journal of publication	RSC Adv.
Year of publication	2015
a	13.2871 ± 0.0011 Å
b	23.5927 ± 0.0019 Å
c	23.2585 ± 0.0017 Å
α	90°
β	115.738 ± 0.004°
γ	90°
Cell volume	6567.7 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.2306
Residual factor for significantly intense reflections	0.1075
Weighted residual factors for significantly intense reflections	0.2617
Weighted residual factors for all reflections included in the refinement	0.3494
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
182221 (current)	2016-04-20	cif/7 Fixing Z values and formulae	7219259.cif
180523	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/92.	7219259.cif
129506	2015-01-10	cif/ Adding structures of 7219259 via cif-deposit CGI script.	7219259.cif