Crystallography Open Database

Information card for entry 7218687

Preview

Coordinates	7218687.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	L1
Chemical name	Ligand
Formula	C34 H44 N2 O
Calculated formula	C34 H44 N2 O
SMILES	Oc1c(cc(C(C)(C)C)cc1CN(CCN(C)C)Cc1c2c(cccc2)cc2ccccc12)C(C)(C)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	11.4955 ± 0.0011 Å
b	10.9564 ± 0.0013 Å
c	23.216 ± 0.002 Å
α	90°
β	95.88 ± 0.009°
γ	90°
Cell volume	2908.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1488
Residual factor for significantly intense reflections	0.0701
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.1002
Goodness-of-fit parameter for all reflections included in the refinement	1.174
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.	7218687.cif
126582	2014-11-07	cif/ Adding structures of 7218687, 7218688 via cif-deposit CGI script.	7218687.cif