Crystallography Open Database

Information card for entry 7219602

7219601 << 7219602 >> 7219603

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Structure parameters

Formula	C39 H38 N4 O2
Calculated formula	C39 H38 N4 O2
SMILES	O1c2cc(ccc2C2(c3ccc(cc13)N(CC)CC)c1ccccc1C(=O)N2/N=C/c1c2ccccc2ccc1)N(CC)CC
Title of publication	Rhodamine derived colorimetric and fluorescence mercury(II) chemodosimeter for human breast cancer cell (MCF7) imaging
Authors of publication	Das, Debasis; Kumari, Babli; Lohar, Sisir; Adhikari, Sangita; Sengupta, Archya; Chattopadhyay, Ansuman; Brandao, Paula; Felix, Vitor
Journal of publication	RSC Adv.
Year of publication	2015
a	11.5411 ± 0.0014 Å
b	11.5412 ± 0.001 Å
c	23.608 ± 0.002 Å
α	90°
β	92.592 ± 0.004°
γ	90°
Cell volume	3141.3 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.076
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1163
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7219602.cif
180527	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 7/21/96.	7219602.cif
131978	2015-02-18	cif/ Adding structures of 7219601, 7219602 via cif-deposit CGI script.	7219602.cif