Crystallography Open Database

Information card for entry 7112927

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Structure parameters

Formula	C20 H20 N4 O5 Se
Calculated formula	C20 H20 N4 O5 Se
SMILES	[Se](=O)([O-])O.c1ccc2c(c3c(cccn3)c3c2[nH+]c(c2ccc(cc2)C)n3)[nH]1.O.O
Title of publication	A highly selective OFF-ON fluorescent sensor for zinc in aqueous solution and living cells.
Authors of publication	Chen, Huili; Gao, Wei; Zhu, Miaoli; Gao, Hongfei; Xue, Jinfang; Li, Yingqi
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	44
Pages of publication	8389 - 8391
a	18.708 ± 0.002 Å
b	14.32 ± 0.001 Å
c	7.349 ± 0.003 Å
α	90°
β	92.89 ± 0.01°
γ	90°
Cell volume	1966.3 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.0895
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1305
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112927.cif
180243	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/29.	7112927.cif
112167	2014-04-30	cif/ Adding structures of 7112927 via cif-deposit CGI script.	7112927.cif