Crystallography Open Database

Information card for entry 4037038

Preview

Coordinates	4037038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H37 B N4
Calculated formula	C36 H37 B N4
SMILES	N1(C2N(CCC1)CCC[NH+]=2)c1ncccc1.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	10.6291 ± 0.0003 Å
b	11.8059 ± 0.0005 Å
c	13.0252 ± 0.0005 Å
α	69.939 ± 0.004°
β	76.544 ± 0.003°
γ	69.975 ± 0.003°
Cell volume	1430.14 ± 0.1 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Ambient diffracton pressure	101 kPa
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	0.1114
Residual factor for significantly intense reflections	0.0721
Weighted residual factors for all reflections	0.0793
Weighted residual factors for significantly intense reflections	0.0531
Weighted residual factors for all reflections included in the refinement	0.0467
Goodness-of-fit parameter for all reflections included in the refinement	1.0894
Diffraction radiation probe	neutron
Diffraction radiation wavelength	0.85 Å
Diffraction radiation type	neutron
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.	4037038.cif