Crystallography Open Database

Information card for entry 1546373

Preview

Coordinates	1546373.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H31 N4 O3
Calculated formula	C34 H31 N4 O3
SMILES	o1c(nnc1c1ccc(C(=O)NC2CC([N](=O)C(C)(C2)C)(C)C)cc1)c1ccc2ccc3cccc4c3c2c1cc4
Title of publication	Synthesis of novel profluorescent nitroxides as dual luminescent-paramagnetic active probes
Authors of publication	Coman, Anca G.; Paraschivescu, Codruta C.; Paun, Anca; Diac, Andreea; Hădade, Niculina D.; Jouffret, Laurent; Gautier, Arnaud; Matache, Mihaela; Ionita, Petre
Journal of publication	New Journal of Chemistry
Year of publication	2017
Journal volume	41
Journal issue	15
Pages of publication	7472 - 7480
a	7.99 ± 0.003 Å
b	12.475 ± 0.004 Å
c	14.539 ± 0.005 Å
α	94.821 ± 0.01°
β	94.404 ± 0.009°
γ	108.372 ± 0.009°
Cell volume	1362.3 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0796
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1163
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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.	1546373.cif
198068	2017-06-22	cif/ Adding structures of 1546373 via cif-deposit CGI script.	1546373.cif