Crystallography Open Database

Information card for entry 4032635

Preview

Coordinates	4032635.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H32 N4 O4 S2
Calculated formula	C28 H32 N4 O4 S2
SMILES	c1c(ccc(c1)c1ccc(s1)C1=N(C(C(C)(C)[N]1=O)(C)C)=O)c1ccc(s1)C1=N(=O)C(C(C)(C)[N]1=O)(C)C
Title of publication	Mixed Phenyl and Thiophene Oligomers for Bridging Nitronyl Nitroxides.
Authors of publication	Kolanji, Kubandiran; Ravat, Prince; Bogomyakov, Artem S.; Ovcharenko, Victor I.; Schollmeyer, Dieter; Baumgarten, Martin
Journal of publication	The Journal of organic chemistry
Year of publication	2017
a	10.9341 ± 0.0019 Å
b	11.8693 ± 0.0018 Å
c	11.054 ± 0.002 Å
α	90°
β	104.497 ± 0.007°
γ	90°
Cell volume	1388.9 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.2103
Residual factor for significantly intense reflections	0.0776
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.11
Goodness-of-fit parameter for all reflections included in the refinement	1.14
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
198729 (current)	2017-07-15	cif/ Adding structures of 4032634, 4032635, 4032636, 4032637, 4032638, 4032639, 4032640, 4032641 via cif-deposit CGI script.	4032635.cif