Crystallography Open Database

Information card for entry 1544179

Preview

Coordinates	1544179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H36 N7 O8 S2
Calculated formula	C48 H36 N7 O8 S2
SMILES	S(=O)(=O)([O-])c1cc2oc(nc2c2ccccc12)c1ccc(C=C(C#N)C#N)cc1.S(=O)(=O)([O-])c1c2c(cccc2)c2nc(oc2c1)c1ccc(C=C(C#N)C#N)cc1.[NH+](CC)(CC)CC
Title of publication	A highly sensitive naphthaoxazole-based cell-permeable ratiometric chemodosimeter for hydrazine
Authors of publication	Shweta, Shweta; Kumar, Ajit; Neeraj, Neeraj; Asthana, Sharad Kumar; Prakash, Anand; Roy, Jagat Kumar; Tiwari, Ida; Upadhyay, K. K.
Journal of publication	RSC Advances
Year of publication	2016
Journal volume	6
Journal issue	97
Pages of publication	94959 - 94966
a	6.817 ± 0.005 Å
b	18.957 ± 0.005 Å
c	20.898 ± 0.005 Å
α	103.091 ± 0.005°
β	90.526 ± 0.005°
γ	94.227 ± 0.005°
Cell volume	2622 ± 2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.145
Residual factor for significantly intense reflections	0.0881
Weighted residual factors for significantly intense reflections	0.2092
Weighted residual factors for all reflections included in the refinement	0.2315
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1544179.cif
186674	2016-09-21	cif/ Adding structures of 1544179 via cif-deposit CGI script.	1544179.cif