Crystallography Open Database

Information card for entry 4127230

Preview

Coordinates	4127230.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H150 B2 K2 N8 O14
Calculated formula	C94 H150 B2 K2 N8 O14
Title of publication	An Acid-Free Anionic Oxoborane Isoelectronic with Carbonyl: Facile Access and Transfer of a Terminal B═O Double Bond.
Authors of publication	Loh, Ying Kai; Porteous, Kieran; Fuentes, M Ángeles; Do, Dinh Cao Huan; Hicks, Jamie; Aldridge, Simon
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	20
Pages of publication	8073 - 8077
a	13.8502 ± 0.0002 Å
b	16.6927 ± 0.0003 Å
c	23.0193 ± 0.0003 Å
α	90.251 ± 0.001°
β	90.387 ± 0.001°
γ	112.097 ± 0.002°
Cell volume	4930.84 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0644
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1437
Weighted residual factors for all reflections included in the refinement	0.1516
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
223191 (current)	2019-11-04	cif/ Updating files of 4127230, 4127231, 4127232, 4127233, 4127234 Original log message: Adding full bibliography for 4127230--4127234.cif.	4127230.cif
215081	2019-05-13	cif/ Adding structures of 4127230, 4127231, 4127232, 4127233, 4127234 via cif-deposit CGI script.	4127230.cif