Crystallography Open Database

Information card for entry 1571196

Preview

Coordinates	1571196.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound_13
Chemical name	Compound_13
Formula	C21 H20 N3 P
Calculated formula	C21 H20 N3 P
SMILES	P(=NC#N)(c1ccccc1)(c1ccccc1)c1ccc(N(C)C)cc1
Title of publication	Electrosynthesis of iminophosphoranes and applications in nickel catalysis.
Authors of publication	Mdluli, Velabo; Lehnherr, Dan; Lam, Yu-Hong; Chaudhry, Mohammad T.; Newman, Justin A.; DaSilva, Jimmy O.; Regalado, Erik L.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	16
Pages of publication	5980 - 5992
a	12.7059 ± 0.0003 Å
b	10.7086 ± 0.0002 Å
c	12.8648 ± 0.0002 Å
α	90°
β	92.7679 ± 0.0018°
γ	90°
Cell volume	1748.37 ± 0.06 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	4
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	0.0435
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
291567 (current)	2024-05-05	cif/ Updating files of 1571196, 1571197, 1571198, 1571199, 1571200, 1571201, 1571202, 1571203, 1571204 Original log message: Adding full bibliography for 1571196--1571204.cif.	1571196.cif
290414	2024-03-09	cif/ Adding structures of 1571196, 1571197, 1571198, 1571199, 1571200, 1571201, 1571202, 1571203, 1571204 via cif-deposit CGI script.	1571196.cif