Crystallography Open Database

Information card for entry 4327802

Preview

Coordinates	4327802.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H72 Cl10 Hg2 N10 O5
Calculated formula	C75 H72 Cl10 Hg2 N10 O5
SMILES	[Hg]12(Cl)(Cl)[O]=C3N([N]2=Cc2[n]1c1ccccc1cc2)C1(c2ccccc32)c2cc(c(NCC)cc2Oc2cc(NCC)c(cc12)C)C.C(Cl)(Cl)Cl.CO
Title of publication	Recognition of Hg2+ and Cr3+ in Physiological Conditions by a Rhodamine Derivative and Its Application as a Reagent for Cell-Imaging Studies
Authors of publication	Sukdeb Saha; Prasenjit Mahato; Upendar Reddy G; E. Suresh; Arindam Chakrabarty; Mithu Baidya; Sudip K. Ghosh; Amitava Das
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	336 - 345
a	32.831 ± 0.002 Å
b	17.1862 ± 0.0011 Å
c	29.3246 ± 0.0018 Å
α	90°
β	110.427 ± 0.001°
γ	90°
Cell volume	15505.7 ± 1.7 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
179381 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/78.	4327802.cif
76724	2013-03-21	cif/ Adding structures of 4327802 via cif-deposit CGI script.	4327802.cif