Crystallography Open Database

Information card for entry 4037035

Preview

Coordinates	4037035.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H17 F6 N4 P
Calculated formula	C12 H17 F6 N4 P
Title of publication	(15)N NMR Spectroscopy, X-ray and Neutron Diffraction, Quantum-Chemical Calculations, and UV/vis-Spectrophotometric Titrations as Complementary Techniques for the Analysis of Pyridine-Supported Bicyclic Guanidine Superbases.
Authors of publication	Schwamm, Ryan J.; Vianello, Robert; Maršavelski, Aleksandra; García, M Ángeles; Claramunt, Rosa M.; Alkorta, Ibon; Saame, Jaan; Leito, Ivo; Fitchett, Christopher M.; Edwards, Alison J.; Coles, Martyn P.
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	17
Pages of publication	7612 - 7625
a	8.96475 ± 0.00011 Å
b	11.16288 ± 0.00014 Å
c	15.6791 ± 0.00016 Å
α	90°
β	102.308 ± 0.0011°
γ	90°
Cell volume	1532.98 ± 0.03 Å³
Cell temperature	220.01 ± 0.1 K
Ambient diffraction temperature	220.01 ± 0.1 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	0.0541
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1428
Weighted residual factors for all reflections included in the refinement	0.1464
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
235591 (current)	2019-11-23	cif/ Adding structures of 4037034, 4037035, 4037036, 4037037, 4037038 via cif-deposit CGI script.	4037035.cif