Crystallography Open Database

Information card for entry 4032639

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Structure parameters

Chemical name	1,3-bis((tert-butyldimethylsilyl)oxy)-4,4,5,5-tetramethyl-2-(4-(4,4,5,5- tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)imidazolidine
Formula	C31 H59 B N2 O4 Si2
Calculated formula	C31 H59 B N2 O4 Si2
SMILES	c1(ccc(cc1)B1OC(C(O1)(C)C)(C)C)C1N(C(C(N1O[Si](C)(C)C(C)(C)C)(C)C)(C)C)O[Si](C)(C)C(C)(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	14.8434 ± 0.0004 Å
b	20.1222 ± 0.0007 Å
c	12.9937 ± 0.0004 Å
α	90°
β	111.258 ± 0.002°
γ	90°
Cell volume	3616.9 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
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	0.0535
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.1143
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4032639.cif
198729	2017-07-15	cif/ Adding structures of 4032634, 4032635, 4032636, 4032637, 4032638, 4032639, 4032640, 4032641 via cif-deposit CGI script.	4032639.cif