Crystallography Open Database

Information card for entry 4088152

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Structure parameters

Formula	C55 H42 B F15 N O P Si
Calculated formula	C55 H42 B F15 N O P Si
SMILES	P1(=[N]([B]2(C(=C1c1c(cc(cc1C)C)C)c1c(C(=C2c2c(F)c(F)c(F)c(F)c2F)[Si](C)(C)C)cccc1)c1c(F)c(F)c(F)c(F)c1F)O)(c1c(cc(cc1C)C)C)c1c(F)c(F)c(F)c(F)c1F.c1ccccc1
Title of publication	FLPNO Nitroxide Radical Formation by a 1,1-Carboboration Route
Authors of publication	Liedtke, René; Eller, Christina; Daniliuc, Constantin G.; Williams, Kamille; Warren, Timothy H.; Tesch, Matthias; Studer, Armido; Kehr, Gerald; Erker, Gerhard
Journal of publication	Organometallics
Year of publication	2015
Journal volume	35
Journal issue	1
Pages of publication	55
a	30.7946 ± 0.0005 Å
b	17.3685 ± 0.0003 Å
c	19.8227 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	10602.3 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	8
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1045
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.1479
Weighted residual factors for all reflections included in the refinement	0.1715
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4088152.cif
237316	2019-11-24	cif/ Adding structures of 4088149, 4088150, 4088151, 4088152, 4088153 via cif-deposit CGI script.	4088152.cif