Crystallography Open Database

Information card for entry 4125119

Preview

Coordinates	4125119.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H29 F3 N2 O5 S
Calculated formula	C25 H29 F3 N2 O5 S
SMILES	O=C1C(C(=O)[N+](=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(C)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Reactions of Persistent Carbenes with Hydrogen-Terminated Silicon Surfaces.
Authors of publication	Zhukhovitskiy, Aleksandr V.; Mavros, Michael G.; Queeney, K. T.; Wu, Tony; Voorhis, Troy Van; Johnson, Jeremiah A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	27
Pages of publication	8639 - 8652
a	8.7865 ± 0.0008 Å
b	21.4221 ± 0.0018 Å
c	13.4402 ± 0.0011 Å
α	90°
β	94.5721 ± 0.0017°
γ	90°
Cell volume	2521.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0528
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
187904 (current)	2016-11-06	cif/ Updating files of 4125116, 4125117, 4125118, 4125119 Original log message: Adding full bibliography for 4125116--4125119.cif.	4125119.cif
184132	2016-07-02	cif/ Adding structures of 4125119 via cif-deposit CGI script.	4125119.cif