Crystallography Open Database

Information card for entry 7219601

7219600 << 7219601 >> 7219602

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Structure parameters

Formula	C45 H40 N4 O2
Calculated formula	C45 H40 N4 O2
SMILES	O1c2cc(ccc2C2(c3ccc(cc13)N(CC)CC)c1ccccc1C(=O)N2/N=C/c1ccc2ccc3cccc4c3c2c1cc4)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	9.273 ± 0.004 Å
b	16.808 ± 0.007 Å
c	23.315 ± 0.009 Å
α	90°
β	100.688 ± 0.015°
γ	90°
Cell volume	3571 ± 3 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	0.1297
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.1798
Weighted residual factors for all reflections included in the refinement	0.2194
Goodness-of-fit parameter for all reflections included in the refinement	0.957
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.	7219601.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.	7219601.cif
131978	2015-02-18	cif/ Adding structures of 7219601, 7219602 via cif-deposit CGI script.	7219601.cif