Crystallography Open Database

Information card for entry 1556415

Preview

Coordinates	1556415.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(OCP)B[{N(2,6-iPr-C6H3)}2(CH)2]
Formula	C27 H36 B N2 O P
Calculated formula	C27 H36 B N2 O P
Title of publication	Base induced isomerisation of a phosphaethynolato-borane: mechanistic insights into boryl migration and decarbonylation to afford a triplet phosphinidene
Authors of publication	Wilson, Daniel W. N.; Franco, Mauricio P.; Myers, William K.; McGrady, John E.; Goicoechea, Jose M.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	3
Pages of publication	862
a	9.3904 ± 0.0001 Å
b	14.2038 ± 0.0001 Å
c	20.3914 ± 0.0002 Å
α	90°
β	99.177 ± 0.001°
γ	90°
Cell volume	2684.98 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Hermann-Mauguin symmetry space group	P 1 21/n 1
Hall symmetry space group	-P 2yn
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
247648 (current)	2020-02-04	cif/ Updating files of 1556409, 1556410, 1556411, 1556412, 1556413, 1556414, 1556415 Original log message: Adding full bibliography for 1556409--1556415.cif.	1556415.cif
244871	2019-12-03	cif/ Adding structures of 1556409, 1556410, 1556411, 1556412, 1556413, 1556414, 1556415 via cif-deposit CGI script.	1556415.cif