Crystallography Open Database

Information card for entry 7218688

Preview

Coordinates	7218688.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H46 Cu N2 O3
Calculated formula	C36 H46 Cu N2 O3
SMILES	[Cu]12([N](Cc3c(O2)c(cc(c3)C(C)(C)C)C(C)(C)C)(CC[N]1(C)C)Cc1c2ccccc2cc2c1cccc2)OC(=O)C
Title of publication	A fluorescence turn-on probe for selective detection of nitrogen dioxide
Authors of publication	Mondal, Biplab; Kumar, Vikash
Journal of publication	RSC Adv.
Year of publication	2014
a	28.2038 ± 0.0009 Å
b	12.6258 ± 0.0004 Å
c	22.7579 ± 0.0008 Å
α	90°
β	128.036 ± 0.001°
γ	90°
Cell volume	6382.9 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0596
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0745
Weighted residual factors for all reflections included in the refinement	0.0765
Goodness-of-fit parameter for all reflections included in the refinement	1.473
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
180517 (current)	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 7/21/86.	7218688.cif
126582	2014-11-07	cif/ Adding structures of 7218687, 7218688 via cif-deposit CGI script.	7218688.cif