Crystallography Open Database

Information card for entry 4037036

Preview

Coordinates	4037036.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H48 B N7
Calculated formula	C43 H48 B N7
SMILES	[NH+]=1C2N(CCCN2CCC1)c1nc(N2C3=NCCCN3CCC2)ccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
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	10.4939 ± 0.0004 Å
b	10.7181 ± 0.0004 Å
c	17.7859 ± 0.0007 Å
α	97.607 ± 0.003°
β	99.959 ± 0.003°
γ	113.378 ± 0.004°
Cell volume	1763.31 ± 0.14 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0423
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	4037036.cif